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Ba10As4H3

Alexandria ALEX

Alex-ID: agm006359484 · 空间群: Cm (#8)

基础信息

化学式
Ba10As4H3
Alex-ID
agm006359484
元素数
3
位点数
17
空间群
Cm (#8)
晶系
monoclinic
体积
679.94
ų
晶胞参数 a
22.1439
Å
晶胞参数 b
22.1439
Å
晶胞参数 c
6.6901
Å
α 角
77.62
°
β 角
77.62
°
γ 角
12.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ba10As4H3
Ba
10.00 · 58.8%
As
4.00 · 23.5%
H
3.00 · 17.6%

能量与稳定性

凸包上方能量
0.1129
eV/atom
形成能
-0.6884
eV/atom
校正后总能量
-59.2479
eV
原始总能量
-59.2479
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
7.8993
总磁矩
3.1557
μB

其他信息

原型 ID

A3B4C10_34_spg8

分解产物

Ba5As3H Ba BaH2

计算时间

2024-02-24 11:27:40

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: agm006359484).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006359484
data_agm006359484
_cell_length_a     22.14388
_cell_length_b     22.14388
_cell_length_c     6.69011
_cell_angle_alpha  77.62427
_cell_angle_beta   77.62427
_cell_angle_gamma  12.25461
_cell_volume       679.93957
_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 0.85703 0.85703 0.39796 1.00000
  Ba2 Ba 0.92089 0.92089 0.78085 1.00000
  Ba3 Ba 0.32585 0.32585 0.92784 1.00000
  Ba4 Ba 0.13245 0.13245 0.50172 1.00000
  Ba5 Ba 0.66436 0.66436 0.98351 1.00000
  Ba6 Ba 0.07664 0.07664 0.10499 1.00000
  Ba7 Ba 0.75755 0.75755 0.65654 1.00000
  Ba8 Ba 0.23311 0.23311 0.25732 1.00000
  Ba9 Ba 0.02398 0.02398 0.65962 1.00000
  Ba10 Ba 0.47551 0.47551 0.20481 1.00000
  As1 As 0.47186 0.47186 0.70717 1.00000
  As2 As 0.57944 0.57944 0.42626 1.00000
  As3 As 0.68788 0.68788 0.46303 1.00000
  As4 As 0.30402 0.30402 0.44693 1.00000
  H1 H 0.85473 0.85473 0.80876 1.00000
  H2 H 0.13907 0.13907 0.07817 1.00000
  H3 H 0.01346 0.01346 0.09453 1.00000
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