La3Ga5F12
Alexandria ALEXAlex-ID: agm001252575 · 空间群: Ia-3d (#230)
基础信息
化学式
La3Ga5F12
Alex-ID
agm001252575
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
1,507.19
ų
晶胞参数 a
12.5102
Å
晶胞参数 b
12.5102
Å
晶胞参数 c
12.5102
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
La3Ga5F12
La
12.00 · 15.0%
Ga
20.00 · 25.0%
F
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.4599
eV/atom
形成能
-2.8406
eV/atom
校正后总能量
-415.1511
eV
原始总能量
-415.1511
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
36.2831
总磁矩
5.8819
μB
其他信息
原型 ID
A3B5C12_37_spg230
分解产物
GaF3 Ga LaF3
计算时间
2021-07-08 21:42:36.433565
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: agm001252575).
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 agm001252575
data_agm001252575
_cell_length_a 12.51018
_cell_length_b 12.51018
_cell_length_c 12.51018
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1507.19183
_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 0.75000 0.37500 0.12500 1.00000
La2 La 0.87500 0.75000 0.12500 1.00000
La3 La 0.37500 0.75000 0.62500 1.00000
La4 La 0.25000 0.12500 0.37500 1.00000
La5 La 0.87500 0.12500 0.25000 1.00000
La6 La 0.37500 0.62500 0.25000 1.00000
La7 La 0.62500 0.37500 0.75000 1.00000
La8 La 0.12500 0.87500 0.75000 1.00000
La9 La 0.75000 0.87500 0.62500 1.00000
La10 La 0.62500 0.25000 0.37500 1.00000
La11 La 0.12500 0.25000 0.87500 1.00000
La12 La 0.25000 0.62500 0.87500 1.00000
Ga1 Ga 0.12500 0.37500 0.25000 1.00000
Ga2 Ga 0.00000 0.50000 0.00000 1.00000
Ga3 Ga 0.00000 0.00000 0.00000 1.00000
Ga4 Ga 0.37500 0.25000 0.12500 1.00000
Ga5 Ga 0.50000 0.00000 0.50000 1.00000
Ga6 Ga 0.50000 0.50000 0.00000 1.00000
Ga7 Ga 0.12500 0.75000 0.37500 1.00000
Ga8 Ga 0.75000 0.12500 0.87500 1.00000
Ga9 Ga 0.75000 0.62500 0.37500 1.00000
Ga10 Ga 0.37500 0.12500 0.75000 1.00000
Ga11 Ga 0.62500 0.87500 0.25000 1.00000
Ga12 Ga 0.50000 0.50000 0.50000 1.00000
Ga13 Ga 0.50000 0.00000 0.00000 1.00000
Ga14 Ga 0.00000 0.00000 0.50000 1.00000
Ga15 Ga 0.25000 0.37500 0.62500 1.00000
Ga16 Ga 0.25000 0.87500 0.12500 1.00000
Ga17 Ga 0.00000 0.50000 0.50000 1.00000
Ga18 Ga 0.87500 0.25000 0.62500 1.00000
Ga19 Ga 0.62500 0.75000 0.87500 1.00000
Ga20 Ga 0.87500 0.62500 0.75000 1.00000
F1 F 0.73866 0.14188 0.07429 1.00000
F2 F 0.33563 0.57429 0.43241 1.00000
F3 F 0.92571 0.35812 0.26134 1.00000
F4 F 0.57429 0.23866 0.14188 1.00000
F5 F 0.59678 0.73866 0.66437 1.00000
F6 F 0.92571 0.56759 0.16437 1.00000
F7 F 0.33563 0.76134 0.40322 1.00000
F8 F 0.06759 0.90322 0.14188 1.00000
F9 F 0.56759 0.92571 0.66437 1.00000
F10 F 0.73866 0.59678 0.16437 1.00000
F11 F 0.76134 0.42571 0.35812 1.00000
F12 F 0.83563 0.93241 0.07429 1.00000
F13 F 0.14188 0.73866 0.57429 1.00000
F14 F 0.35812 0.43241 0.09678 1.00000
F15 F 0.09678 0.93241 0.35812 1.00000
F16 F 0.40322 0.14188 0.56759 1.00000
F17 F 0.09678 0.16437 0.23866 1.00000
F18 F 0.42571 0.66437 0.06759 1.00000
F19 F 0.83563 0.90322 0.26134 1.00000
F20 F 0.14188 0.40322 0.06759 1.00000
F21 F 0.35812 0.92571 0.76134 1.00000
F22 F 0.56759 0.64188 0.40322 1.00000
F23 F 0.93241 0.83563 0.57429 1.00000
F24 F 0.76134 0.33563 0.90322 1.00000
F25 F 0.43241 0.35812 0.59678 1.00000
F26 F 0.06759 0.16437 0.42571 1.00000
F27 F 0.23866 0.66437 0.09678 1.00000
F28 F 0.16437 0.09678 0.73866 1.00000
F29 F 0.64188 0.07429 0.23866 1.00000
F30 F 0.85812 0.59678 0.93241 1.00000
F31 F 0.57429 0.33563 0.93241 1.00000
F32 F 0.59678 0.85812 0.43241 1.00000
F33 F 0.90322 0.83563 0.76134 1.00000
F34 F 0.90322 0.06759 0.64188 1.00000
F35 F 0.85812 0.26134 0.42571 1.00000
F36 F 0.16437 0.06759 0.92571 1.00000
F37 F 0.64188 0.56759 0.90322 1.00000
F38 F 0.43241 0.07429 0.33563 1.00000
F39 F 0.26134 0.40322 0.83563 1.00000
F40 F 0.23866 0.57429 0.64188 1.00000
F41 F 0.93241 0.09678 0.85812 1.00000
F42 F 0.66437 0.23866 0.59678 1.00000
F43 F 0.42571 0.76134 0.85812 1.00000
F44 F 0.07429 0.43241 0.83563 1.00000
F45 F 0.40322 0.26134 0.33563 1.00000
F46 F 0.07429 0.64188 0.73866 1.00000
F47 F 0.66437 0.42571 0.56759 1.00000
F48 F 0.26134 0.85812 0.92571 1.00000
