BaAs2Xe5F22

Alexandria ALEX

Alex-ID: agm005233326 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

BaAs2Xe5F22

Alex-ID

agm005233326

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

597.96

Å³

晶胞参数 a

10.0408

晶胞参数 b

9.2356

晶胞参数 c

9.2671

α 角

65.73

β 角

56.98

γ 角

57.29

组成

元素组成（原子分数）

组成信息

化学式

BaAs2Xe5F22

1.00 · 3.3%

2.00 · 6.7%

5.00 · 16.7%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8526

eV/atom

校正后总能量

-98.2190

原始总能量

-98.2190

电子结构

间接带隙

2.5345

直接带隙

2.6894

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5D22_0_spg69

分解产物

BaAs2Xe5F22

计算时间

2023-05-14 01:49:06.817064

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: agm005233326).

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 agm005233326
data_agm005233326
_cell_length_a     10.04083
_cell_length_b     9.23561
_cell_length_c     9.26715
_cell_angle_alpha  65.73046
_cell_angle_beta   56.98361
_cell_angle_gamma  57.28592
_cell_volume       597.96329
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  Xe1 Xe 0.50000 0.50000 0.00000 1.00000
  Xe2 Xe 0.00000 0.00000 0.50000 1.00000
  Xe3 Xe 0.50000 0.00000 0.00000 1.00000
  Xe4 Xe 0.00000 0.50000 0.50000 1.00000
  Xe5 Xe 0.50000 0.50000 0.50000 1.00000
  F1 F 0.69650 0.95888 0.30350 1.00000
  F2 F 0.30350 0.04112 0.69650 1.00000
  F3 F 0.95888 0.69650 0.04112 1.00000
  F4 F 0.04112 0.30350 0.95888 1.00000
  F5 F 0.69924 0.05804 0.94196 1.00000
  F6 F 0.30076 0.94196 0.05804 1.00000
  F7 F 0.05804 0.69924 0.30076 1.00000
  F8 F 0.94196 0.30076 0.69924 1.00000
  F9 F 0.69642 0.30358 0.07768 1.00000
  F10 F 0.30358 0.69642 0.92232 1.00000
  F11 F 0.07768 0.92232 0.69642 1.00000
  F12 F 0.92232 0.07768 0.30358 1.00000
  F13 F 0.64574 0.35426 0.64574 1.00000
  F14 F 0.35426 0.64574 0.35426 1.00000
  F15 F 0.41520 0.22269 0.40863 1.00000
  F16 F 0.58480 0.77731 0.59137 1.00000
  F17 F 0.22269 0.41520 0.95348 1.00000
  F18 F 0.40863 0.95348 0.41520 1.00000
  F19 F 0.77731 0.58480 0.04652 1.00000
  F20 F 0.59137 0.04652 0.58480 1.00000
  F21 F 0.95348 0.40863 0.22269 1.00000
  F22 F 0.04652 0.59137 0.77731 1.00000

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