Inorganic materials with rare-earth activators (e.g., Ce, Eu) exhibit broad 5d-to-4f emission spectra characterized by a strong host material dependency. Despite extensive research, the development of an efficient and near-infrared (NIR) 5d-to-4f emission remains elusive. Herein, we introduce key descriptors of the Eu(II)-host interactions and predict the in-crystal 5d-to-4f energy gap with a root-mean-square error of ca. 0.03 eV (7.0 nm). By incorporating this luminescence predictor into a high-throughput screening of 223 nitride materials in the Inorganic Crystal Structure Database, we identify and experimentally validate (Sr,Ba)₃Li₄Si₂N₆:Eu(II) with NIR emissions of λ_em = 800 ∼ 830 nm and high quantum efficiencies (QEs) of 30% ∼ 40%, leading to an NIR light power ∼3× superior to prevailing NIR emitters. The ultralong λ_em and high QE stem from a coordinated energy transfer and an optimized electronic delocalization around Eu(II). This work provides a cost-efficient computational approach for discovering phosphors with desired emissions.

具有稀土活化剂（例如，Ce、Eu）的无机材料表现出宽广的 5 d至 4 f发射光谱，其特征在于强烈的主体材料依赖性。尽管进行了广泛的研究，但开发高效的近红外 (NIR) 5 d至 4 f发射仍然难以捉摸。在这里，我们介绍了 Eu(II)-主体相互作用的关键描述符，并预测了晶体内 5 d到 4 f能隙，均方根误差为 ca。0.03 电子伏特（7.0 纳米）。通过将这种发光预测器结合到无机晶体结构数据库中 223 种氮化物材料的高通量筛选中，我们识别并通过实验验证了 (Sr,Ba) ₃ Li ₄Si ₂ N ₆ :Eu(II) 具有 λ _em  = 800 ∼ 830 nm 的 NIR 发射和 30% ∼ 40% 的高量子效率 (QE)，导致 NIR 光功率比主流 NIR 发射器高 ∼3 倍。超长_λem和高 QE 源于协调的能量转移和 Eu(II) 周围的优化电子离域。这项工作为发现具有所需发射的荧光粉提供了一种经济高效的计算方法。