Ba4Sb2H

Alexandria ALEX

Alex-ID: agm005859697 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ba4Sb2H

Alex-ID

agm005859697

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

1,126.76

Å³

晶胞参数 a

7.7384

晶胞参数 b

9.4581

晶胞参数 c

15.3947

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

Ba4Sb2H

16.00 · 57.1%

8.00 · 28.6%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.0527

eV/atom

形成能

-0.8451

eV/atom

校正后总能量

-100.3655

原始总能量

-100.3655

电子结构

间接带隙

0.0000

直接带隙

0.0544

费米能级态密度

7.9283

总磁矩

3.9933

μB

其他信息

原型 ID

AB2C4_2007_spg62

分解产物

Ba5Sb3 Ba2SbH Ba

计算时间

2023-07-11 12:29:32.148231

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: agm005859697).

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 agm005859697
data_agm005859697
_cell_length_a     7.73845
_cell_length_b     9.45811
_cell_length_c     15.39474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       1126.75734
_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 0.50228 0.73989 0.79986 1.00000
  Ba2 Ba 0.49772 0.26011 0.20014 1.00000
  Ba3 Ba 0.49772 0.76011 0.29986 1.00000
  Ba4 Ba 0.00228 0.26011 0.20014 1.00000
  Ba5 Ba 0.50228 0.23989 0.70014 1.00000
  Ba6 Ba 0.99772 0.73989 0.79986 1.00000
  Ba7 Ba 0.99772 0.23989 0.70014 1.00000
  Ba8 Ba 0.00228 0.76011 0.29986 1.00000
  Ba9 Ba 0.75000 0.08405 0.93597 1.00000
  Ba10 Ba 0.25000 0.91595 0.06403 1.00000
  Ba11 Ba 0.25000 0.41595 0.43597 1.00000
  Ba12 Ba 0.75000 0.58405 0.56403 1.00000
  Ba13 Ba 0.75000 0.12083 0.45066 1.00000
  Ba14 Ba 0.25000 0.87917 0.54934 1.00000
  Ba15 Ba 0.25000 0.37917 0.95066 1.00000
  Ba16 Ba 0.75000 0.62083 0.04934 1.00000
  Sb1 Sb 0.75000 0.45648 0.35090 1.00000
  Sb2 Sb 0.25000 0.54352 0.64910 1.00000
  Sb3 Sb 0.25000 0.04352 0.85090 1.00000
  Sb4 Sb 0.75000 0.95648 0.14910 1.00000
  Sb5 Sb 0.75000 0.93108 0.64937 1.00000
  Sb6 Sb 0.25000 0.06892 0.35063 1.00000
  Sb7 Sb 0.25000 0.56892 0.14937 1.00000
  Sb8 Sb 0.75000 0.43108 0.85063 1.00000
  H1 H 0.75000 0.80463 0.91532 1.00000
  H2 H 0.25000 0.19537 0.08468 1.00000
  H3 H 0.25000 0.69537 0.41532 1.00000
  H4 H 0.75000 0.30463 0.58468 1.00000

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