Ba6As3H

Alexandria ALEX

Alex-ID: agm003575554 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ba6As3H

Alex-ID

agm003575554

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

802.66

Å³

晶胞参数 a

7.7959

晶胞参数 b

10.2775

晶胞参数 c

10.2775

α 角

102.90

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

Ba6As3H

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0622

eV/atom

形成能

-0.8494

eV/atom

校正后总能量

-74.4380

原始总能量

-74.4380

电子结构

间接带隙

0.0000

直接带隙

0.0298

费米能级态密度

11.1609

总磁矩

4.0169

μB

其他信息

原型 ID

AB3C6_373_spg36

分解产物

Ba5As3H Ba

计算时间

2022-03-29 08:43:16.354221

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: agm003575554).

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 agm003575554
data_agm003575554
_cell_length_a     7.79588
_cell_length_b     10.27753
_cell_length_c     10.27753
_cell_angle_alpha  102.90478
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       802.66187
_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 0.19427 0.68252 0.64222 1.00000
  Ba2 Ba 0.69427 0.64222 0.68252 1.00000
  Ba3 Ba 0.18580 0.42897 0.89096 1.00000
  Ba4 Ba 0.68580 0.89096 0.42897 1.00000
  Ba5 Ba 0.17181 0.04077 0.95923 1.00000
  Ba6 Ba 0.67156 0.21666 0.78334 1.00000
  Ba7 Ba 0.17156 0.78334 0.21666 1.00000
  Ba8 Ba 0.67181 0.95923 0.04077 1.00000
  Ba9 Ba 0.18580 0.10904 0.57103 1.00000
  Ba10 Ba 0.68580 0.57103 0.10904 1.00000
  Ba11 Ba 0.19427 0.35778 0.31748 1.00000
  Ba12 Ba 0.69427 0.31748 0.35778 1.00000
  As1 As 0.46779 0.93129 0.71424 1.00000
  As2 As 0.96779 0.71424 0.93129 1.00000
  As3 As 0.41733 0.38562 0.61438 1.00000
  As4 As 0.91733 0.61438 0.38562 1.00000
  As5 As 0.96779 0.06871 0.28576 1.00000
  As6 As 0.46779 0.28576 0.06871 1.00000
  H1 H 0.02895 0.19179 0.80821 1.00000
  H2 H 0.52895 0.80821 0.19179 1.00000

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