Ba5(LaH4)3

Alexandria ALEX

Alex-ID: agm001820002 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Ba5(LaH4)3

Alex-ID

agm001820002

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,613.30

Å³

晶胞参数 a

12.7971

晶胞参数 b

12.7971

晶胞参数 c

12.7971

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

Ba5(LaH4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2153

eV/atom

形成能

-0.3768

eV/atom

校正后总能量

-283.2332

原始总能量

-283.2332

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

45.9832

总磁矩

0.0025

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

LaH2 Ba BaH2

计算时间

2021-07-23 19:09:59.744174

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: agm001820002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001820002
data_agm001820002
_cell_length_a     12.79712
_cell_length_b     12.79712
_cell_length_c     12.79712
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1613.29997
_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
  Ba1 Ba 0.12500 0.37500 0.25000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.37500 0.25000 0.12500 1.00000
  Ba5 Ba 0.50000 0.00000 0.50000 1.00000
  Ba6 Ba 0.50000 0.50000 0.00000 1.00000
  Ba7 Ba 0.12500 0.75000 0.37500 1.00000
  Ba8 Ba 0.75000 0.12500 0.87500 1.00000
  Ba9 Ba 0.75000 0.62500 0.37500 1.00000
  Ba10 Ba 0.37500 0.12500 0.75000 1.00000
  Ba11 Ba 0.62500 0.87500 0.25000 1.00000
  Ba12 Ba 0.50000 0.50000 0.50000 1.00000
  Ba13 Ba 0.50000 0.00000 0.00000 1.00000
  Ba14 Ba 0.00000 0.00000 0.50000 1.00000
  Ba15 Ba 0.25000 0.37500 0.62500 1.00000
  Ba16 Ba 0.25000 0.87500 0.12500 1.00000
  Ba17 Ba 0.00000 0.50000 0.50000 1.00000
  Ba18 Ba 0.87500 0.25000 0.62500 1.00000
  Ba19 Ba 0.62500 0.75000 0.87500 1.00000
  Ba20 Ba 0.87500 0.62500 0.75000 1.00000
  H1 H 0.73849 0.16258 0.07986 1.00000
  H2 H 0.34137 0.57986 0.41729 1.00000
  H3 H 0.92014 0.33742 0.26151 1.00000
  H4 H 0.57986 0.23849 0.16258 1.00000
  H5 H 0.57591 0.73849 0.65863 1.00000
  H6 H 0.92014 0.58271 0.15863 1.00000
  H7 H 0.34137 0.76151 0.42409 1.00000
  H8 H 0.08271 0.92409 0.16258 1.00000
  H9 H 0.58271 0.92014 0.65863 1.00000
  H10 H 0.73849 0.57591 0.15863 1.00000
  H11 H 0.76151 0.42014 0.33742 1.00000
  H12 H 0.84137 0.91729 0.07986 1.00000
  H13 H 0.16258 0.73849 0.57986 1.00000
  H14 H 0.33742 0.41729 0.07591 1.00000
  H15 H 0.07591 0.91729 0.33742 1.00000
  H16 H 0.42409 0.16258 0.58271 1.00000
  H17 H 0.07591 0.15863 0.23849 1.00000
  H18 H 0.42014 0.65863 0.08271 1.00000
  H19 H 0.84137 0.92409 0.26151 1.00000
  H20 H 0.16258 0.42409 0.08271 1.00000
  H21 H 0.33742 0.92014 0.76151 1.00000
  H22 H 0.58271 0.66258 0.42409 1.00000
  H23 H 0.91729 0.84137 0.57986 1.00000
  H24 H 0.76151 0.34137 0.92409 1.00000
  H25 H 0.41729 0.33742 0.57591 1.00000
  H26 H 0.08271 0.15863 0.42014 1.00000
  H27 H 0.23849 0.65863 0.07591 1.00000
  H28 H 0.15863 0.07591 0.73849 1.00000
  H29 H 0.66258 0.07986 0.23849 1.00000
  H30 H 0.83742 0.57591 0.91729 1.00000
  H31 H 0.57986 0.34137 0.91729 1.00000
  H32 H 0.57591 0.83742 0.41729 1.00000
  H33 H 0.92409 0.84137 0.76151 1.00000
  H34 H 0.92409 0.08271 0.66258 1.00000
  H35 H 0.83742 0.26151 0.42014 1.00000
  H36 H 0.15863 0.08271 0.92014 1.00000
  H37 H 0.66258 0.58271 0.92409 1.00000
  H38 H 0.41729 0.07986 0.34137 1.00000
  H39 H 0.26151 0.42409 0.84137 1.00000
  H40 H 0.23849 0.57986 0.66258 1.00000
  H41 H 0.91729 0.07591 0.83742 1.00000
  H42 H 0.65863 0.23849 0.57591 1.00000
  H43 H 0.42014 0.76151 0.83742 1.00000
  H44 H 0.07986 0.41729 0.84137 1.00000
  H45 H 0.42409 0.26151 0.34137 1.00000
  H46 H 0.07986 0.66258 0.73849 1.00000
  H47 H 0.65863 0.42014 0.58271 1.00000
  H48 H 0.26151 0.83742 0.92014 1.00000

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