Ba12La3H5
Alexandria ALEXAlex-ID: agm001820003 · 空间群: Ia-3d (#230)
基础信息
化学式
Ba12La3H5
Alex-ID
agm001820003
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
3,360.47
ų
晶胞参数 a
16.3433
Å
晶胞参数 b
16.3433
Å
晶胞参数 c
16.3433
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
Ba12La3H5
La
12.00 · 15.0%
H
20.00 · 25.0%
Ba
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.2859
eV/atom
形成能
0.0126
eV/atom
校正后总能量
-215.2073
eV
原始总能量
-215.2073
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
103.6617
总磁矩
-10.5877
μB
其他信息
原型 ID
A3B5C12_39_spg230
分解产物
LaH2 Ba La
计算时间
2021-07-24 03:55:07.692363
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: agm001820003).
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 agm001820003
data_agm001820003
_cell_length_a 16.34334
_cell_length_b 16.34334
_cell_length_c 16.34334
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3360.47270
_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
H1 H 0.12500 0.37500 0.25000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.37500 0.25000 0.12500 1.00000
H5 H 0.50000 0.00000 0.50000 1.00000
H6 H 0.50000 0.50000 0.00000 1.00000
H7 H 0.12500 0.75000 0.37500 1.00000
H8 H 0.75000 0.12500 0.87500 1.00000
H9 H 0.75000 0.62500 0.37500 1.00000
H10 H 0.37500 0.12500 0.75000 1.00000
H11 H 0.62500 0.87500 0.25000 1.00000
H12 H 0.50000 0.50000 0.50000 1.00000
H13 H 0.50000 0.00000 0.00000 1.00000
H14 H 0.00000 0.00000 0.50000 1.00000
H15 H 0.25000 0.37500 0.62500 1.00000
H16 H 0.25000 0.87500 0.12500 1.00000
H17 H 0.00000 0.50000 0.50000 1.00000
H18 H 0.87500 0.25000 0.62500 1.00000
H19 H 0.62500 0.75000 0.87500 1.00000
H20 H 0.87500 0.62500 0.75000 1.00000
Ba1 Ba 0.69467 0.10524 0.00323 1.00000
Ba2 Ba 0.30856 0.50323 0.39799 1.00000
Ba3 Ba 0.99677 0.39476 0.30533 1.00000
Ba4 Ba 0.50323 0.19467 0.10524 1.00000
Ba5 Ba 0.58943 0.69467 0.69144 1.00000
Ba6 Ba 0.99677 0.60201 0.19144 1.00000
Ba7 Ba 0.30856 0.80533 0.41057 1.00000
Ba8 Ba 0.10201 0.91057 0.10524 1.00000
Ba9 Ba 0.60201 0.99677 0.69144 1.00000
Ba10 Ba 0.69467 0.58943 0.19144 1.00000
Ba11 Ba 0.80533 0.49677 0.39476 1.00000
Ba12 Ba 0.80856 0.89799 0.00323 1.00000
Ba13 Ba 0.10524 0.69467 0.50323 1.00000
Ba14 Ba 0.39476 0.39799 0.08943 1.00000
Ba15 Ba 0.08943 0.89799 0.39476 1.00000
Ba16 Ba 0.41057 0.10524 0.60201 1.00000
Ba17 Ba 0.08943 0.19144 0.19467 1.00000
Ba18 Ba 0.49677 0.69144 0.10201 1.00000
Ba19 Ba 0.80856 0.91057 0.30533 1.00000
Ba20 Ba 0.10524 0.41057 0.10201 1.00000
Ba21 Ba 0.39476 0.99677 0.80533 1.00000
Ba22 Ba 0.60201 0.60524 0.41057 1.00000
Ba23 Ba 0.89799 0.80856 0.50323 1.00000
Ba24 Ba 0.80533 0.30856 0.91057 1.00000
Ba25 Ba 0.39799 0.39476 0.58943 1.00000
Ba26 Ba 0.10201 0.19144 0.49677 1.00000
Ba27 Ba 0.19467 0.69144 0.08943 1.00000
Ba28 Ba 0.19144 0.08943 0.69467 1.00000
Ba29 Ba 0.60524 0.00323 0.19467 1.00000
Ba30 Ba 0.89476 0.58943 0.89799 1.00000
Ba31 Ba 0.50323 0.30856 0.89799 1.00000
Ba32 Ba 0.58943 0.89476 0.39799 1.00000
Ba33 Ba 0.91057 0.80856 0.80533 1.00000
Ba34 Ba 0.91057 0.10201 0.60524 1.00000
Ba35 Ba 0.89476 0.30533 0.49677 1.00000
Ba36 Ba 0.19144 0.10201 0.99677 1.00000
Ba37 Ba 0.60524 0.60201 0.91057 1.00000
Ba38 Ba 0.39799 0.00323 0.30856 1.00000
Ba39 Ba 0.30533 0.41057 0.80856 1.00000
Ba40 Ba 0.19467 0.50323 0.60524 1.00000
Ba41 Ba 0.89799 0.08943 0.89476 1.00000
Ba42 Ba 0.69144 0.19467 0.58943 1.00000
Ba43 Ba 0.49677 0.80533 0.89476 1.00000
Ba44 Ba 0.00323 0.39799 0.80856 1.00000
Ba45 Ba 0.41057 0.30533 0.30856 1.00000
Ba46 Ba 0.00323 0.60524 0.69467 1.00000
Ba47 Ba 0.69144 0.49677 0.60201 1.00000
Ba48 Ba 0.30533 0.89476 0.99677 1.00000
