La3Br6N
Alexandria ALEXAlex-ID: agm005283456 · 空间群: Pbca (#61)
基础信息
化学式
La3Br6N
Alex-ID
agm005283456
元素数
3
位点数
80
空间群
Pbca (#61)
晶系
orthorhombic
体积
2,379.16
ų
晶胞参数 a
11.3040
Å
晶胞参数 b
12.1249
Å
晶胞参数 c
17.3585
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
La3Br6N
La
24.00 · 30.0%
Br
48.00 · 60.0%
N
8.00 · 10.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.0084
eV/atom
校正后总能量
-422.8482
eV
原始总能量
-422.8482
eV
电子结构
间接带隙
3.0831
eV
直接带隙
3.0840
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C6_105_spg61
分解产物
La3Br6N
计算时间
2023-05-01 14:31:13.870910
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283456).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005283456
data_agm005283456
_cell_length_a 11.30403
_cell_length_b 12.12491
_cell_length_c 17.35849
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2379.16090
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La1 La 0.13733 0.01995 0.44238 1.00000
La2 La 0.63733 0.48005 0.55762 1.00000
La3 La 0.86267 0.51995 0.05762 1.00000
La4 La 0.36267 0.98005 0.94238 1.00000
La5 La 0.86267 0.98005 0.55762 1.00000
La6 La 0.36267 0.51995 0.44238 1.00000
La7 La 0.13733 0.48005 0.94238 1.00000
La8 La 0.63733 0.01995 0.05762 1.00000
La9 La 0.35119 0.96101 0.17256 1.00000
La10 La 0.85119 0.53899 0.82744 1.00000
La11 La 0.64881 0.46101 0.32744 1.00000
La12 La 0.14881 0.03899 0.67256 1.00000
La13 La 0.64881 0.03899 0.82744 1.00000
La14 La 0.14881 0.46101 0.17256 1.00000
La15 La 0.35119 0.53899 0.67256 1.00000
La16 La 0.85119 0.96101 0.32744 1.00000
La17 La 0.00859 0.22331 0.04993 1.00000
La18 La 0.50859 0.27669 0.95007 1.00000
La19 La 0.99141 0.72331 0.45007 1.00000
La20 La 0.49141 0.77669 0.54993 1.00000
La21 La 0.99141 0.77669 0.95007 1.00000
La22 La 0.49141 0.72331 0.04993 1.00000
La23 La 0.00859 0.27669 0.54993 1.00000
La24 La 0.50859 0.22331 0.45007 1.00000
Br1 Br 0.25736 0.78506 0.45423 1.00000
Br2 Br 0.75736 0.71494 0.54577 1.00000
Br3 Br 0.74264 0.28506 0.04577 1.00000
Br4 Br 0.24264 0.21494 0.95423 1.00000
Br5 Br 0.74264 0.21494 0.54577 1.00000
Br6 Br 0.24264 0.28506 0.45423 1.00000
Br7 Br 0.25736 0.71494 0.95423 1.00000
Br8 Br 0.75736 0.78506 0.04577 1.00000
Br9 Br 0.36793 0.06668 0.33871 1.00000
Br10 Br 0.86793 0.43332 0.66129 1.00000
Br11 Br 0.63207 0.56668 0.16129 1.00000
Br12 Br 0.13207 0.93332 0.83871 1.00000
Br13 Br 0.63207 0.93332 0.66129 1.00000
Br14 Br 0.13207 0.56668 0.33871 1.00000
Br15 Br 0.36793 0.43332 0.83871 1.00000
Br16 Br 0.86793 0.06668 0.16129 1.00000
Br17 Br 0.10674 0.91937 0.27537 1.00000
Br18 Br 0.60674 0.58063 0.72463 1.00000
Br19 Br 0.89326 0.41937 0.22463 1.00000
Br20 Br 0.39326 0.08063 0.77537 1.00000
Br21 Br 0.89326 0.08063 0.72463 1.00000
Br22 Br 0.39326 0.41937 0.27537 1.00000
Br23 Br 0.10674 0.58063 0.77537 1.00000
Br24 Br 0.60674 0.91937 0.22463 1.00000
Br25 Br 0.64402 0.97010 0.44420 1.00000
Br26 Br 0.14402 0.52990 0.55580 1.00000
Br27 Br 0.35598 0.47010 0.05580 1.00000
Br28 Br 0.85598 0.02990 0.94420 1.00000
Br29 Br 0.35598 0.02990 0.55580 1.00000
Br30 Br 0.85598 0.47010 0.44420 1.00000
Br31 Br 0.64402 0.52990 0.94420 1.00000
Br32 Br 0.14402 0.97010 0.05580 1.00000
Br33 Br 0.16205 0.21871 0.18877 1.00000
Br34 Br 0.66205 0.28129 0.81123 1.00000
Br35 Br 0.83795 0.71871 0.31123 1.00000
Br36 Br 0.33795 0.78129 0.68877 1.00000
Br37 Br 0.83795 0.78129 0.81123 1.00000
Br38 Br 0.33795 0.71871 0.18877 1.00000
Br39 Br 0.16205 0.28129 0.68877 1.00000
Br40 Br 0.66205 0.21871 0.31123 1.00000
Br41 Br 0.53416 0.68359 0.37695 1.00000
Br42 Br 0.03416 0.81641 0.62305 1.00000
Br43 Br 0.46584 0.18359 0.12305 1.00000
Br44 Br 0.96584 0.31641 0.87695 1.00000
Br45 Br 0.46584 0.31641 0.62305 1.00000
Br46 Br 0.96584 0.18359 0.37695 1.00000
Br47 Br 0.53416 0.81641 0.87695 1.00000
Br48 Br 0.03416 0.68359 0.12305 1.00000
N1 N 0.54572 0.09098 0.94038 1.00000
N2 N 0.04572 0.40902 0.05962 1.00000
N3 N 0.45428 0.59098 0.55962 1.00000
N4 N 0.95428 0.90902 0.44038 1.00000
N5 N 0.45428 0.90902 0.05962 1.00000
N6 N 0.95428 0.59098 0.94038 1.00000
N7 N 0.54572 0.40902 0.44038 1.00000
N8 N 0.04572 0.09098 0.55962 1.00000
