Ba5LiGaN3F5
Alexandria ALEXAlex-ID: agm005267879 · 空间群: Pnma (#62)
基础信息
化学式
Ba5LiGaN3F5
Alex-ID
agm005267879
元素数
5
位点数
60
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,113.63
ų
晶胞参数 a
5.7882
Å
晶胞参数 b
12.3713
Å
晶胞参数 c
15.5518
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
Ba5LiGaN3F5
Ba
20.00 · 33.3%
Li
4.00 · 6.7%
Ga
4.00 · 6.7%
N
12.00 · 20.0%
F
20.00 · 33.3%
能量与稳定性
凸包上方能量
0.0045
eV/atom
形成能
-2.4080
eV/atom
校正后总能量
-326.5456
eV
原始总能量
-326.5456
eV
电子结构
间接带隙
1.3522
eV
直接带隙
1.3522
eV
费米能级态密度
-0.0007
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3D5E5_8_spg62
分解产物
Ba3GaN3 BaF2 Ba2N Li3GaN2 BaN2
计算时间
2024-10-06 03:50:58
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: agm005267879).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005267879
data_agm005267879
_cell_length_a 5.78821
_cell_length_b 12.37133
_cell_length_c 15.55185
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1113.63389
_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
Ba1 Ba 0.25000 0.81665 0.93644 1.00000
Ba2 Ba 0.25000 0.68335 0.43644 1.00000
Ba3 Ba 0.75000 0.18335 0.06356 1.00000
Ba4 Ba 0.75000 0.31665 0.56356 1.00000
Ba5 Ba 0.75000 0.62116 0.01037 1.00000
Ba6 Ba 0.75000 0.87884 0.51037 1.00000
Ba7 Ba 0.25000 0.37884 0.98963 1.00000
Ba8 Ba 0.25000 0.12116 0.48963 1.00000
Ba9 Ba 0.75000 0.03060 0.84274 1.00000
Ba10 Ba 0.75000 0.46940 0.34274 1.00000
Ba11 Ba 0.25000 0.96940 0.15726 1.00000
Ba12 Ba 0.25000 0.53060 0.65726 1.00000
Ba13 Ba 0.75000 0.72218 0.74529 1.00000
Ba14 Ba 0.75000 0.77782 0.24529 1.00000
Ba15 Ba 0.25000 0.27782 0.25471 1.00000
Ba16 Ba 0.25000 0.22218 0.75471 1.00000
Ba17 Ba 0.25000 0.86745 0.66505 1.00000
Ba18 Ba 0.25000 0.63255 0.16505 1.00000
Ba19 Ba 0.75000 0.13255 0.33495 1.00000
Ba20 Ba 0.75000 0.36745 0.83495 1.00000
Li1 Li 0.25000 0.09567 0.95241 1.00000
Li2 Li 0.25000 0.40433 0.45241 1.00000
Li3 Li 0.75000 0.90433 0.04759 1.00000
Li4 Li 0.75000 0.59567 0.54759 1.00000
Ga1 Ga 0.25000 0.57558 0.85977 1.00000
Ga2 Ga 0.25000 0.92442 0.35977 1.00000
Ga3 Ga 0.75000 0.42442 0.14023 1.00000
Ga4 Ga 0.75000 0.07558 0.64023 1.00000
N1 N 0.25000 0.60104 0.98107 1.00000
N2 N 0.25000 0.89896 0.48107 1.00000
N3 N 0.75000 0.39896 0.01893 1.00000
N4 N 0.75000 0.10104 0.51893 1.00000
N5 N 0.25000 0.69713 0.78244 1.00000
N6 N 0.25000 0.80287 0.28244 1.00000
N7 N 0.75000 0.30287 0.21756 1.00000
N8 N 0.75000 0.19713 0.71756 1.00000
N9 N 0.25000 0.42810 0.81613 1.00000
N10 N 0.25000 0.07190 0.31613 1.00000
N11 N 0.75000 0.57190 0.18387 1.00000
N12 N 0.75000 0.92810 0.68387 1.00000
F1 F 0.01204 0.19934 0.91036 1.00000
F2 F 0.48796 0.30066 0.41036 1.00000
F3 F 0.51204 0.80066 0.08964 1.00000
F4 F 0.98796 0.69934 0.58964 1.00000
F5 F 0.98796 0.80066 0.08964 1.00000
F6 F 0.51204 0.69934 0.58964 1.00000
F7 F 0.48796 0.19934 0.91036 1.00000
F8 F 0.01204 0.30066 0.41036 1.00000
F9 F 0.00000 0.00000 0.00000 1.00000
F10 F 0.50000 0.50000 0.50000 1.00000
F11 F 0.50000 0.00000 0.00000 1.00000
F12 F 0.00000 0.50000 0.50000 1.00000
F13 F 0.75000 0.81380 0.90562 1.00000
F14 F 0.75000 0.68620 0.40562 1.00000
F15 F 0.25000 0.18620 0.09438 1.00000
F16 F 0.25000 0.31380 0.59438 1.00000
F17 F 0.75000 0.50829 0.67670 1.00000
F18 F 0.75000 0.99171 0.17670 1.00000
F19 F 0.25000 0.49171 0.32330 1.00000
F20 F 0.25000 0.00829 0.82330 1.00000
