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AsXe2OF10

Alexandria ALEX

Alex-ID: agm005286111 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
AsXe2OF10
Alex-ID
agm005286111
元素数
4
位点数
28
空间群
I4/mcm (#140)
晶系
tetragonal
体积
481.69
ų
晶胞参数 a
8.7827
Å
晶胞参数 b
8.7827
Å
晶胞参数 c
8.7827
Å
α 角
119.63
°
β 角
119.63
°
γ 角
90.64
°

组成

元素组成（原子分数）
组成信息
化学式
AsXe2OF10
As
2.00 · 7.1%
Xe
4.00 · 14.3%
O
2.00 · 7.1%
F
20.00 · 71.4%

能量与稳定性

凸包上方能量
0.2089
eV/atom
形成能
-1.3044
eV/atom
校正后总能量
-84.2835
eV
原始总能量
-82.8790
eV

电子结构

间接带隙
0.2221
eV
直接带隙
0.2422
eV
费米能级态密度
5.5862
总磁矩
6.3517
μB

其他信息

原型 ID

ABC2D10_42_spg140

分解产物

XeF3 XeF2 AsXeF7 O2F

计算时间

2023-05-12 07:11:59.171513

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: agm005286111).

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 agm005286111
data_agm005286111
_cell_length_a     8.78269
_cell_length_b     8.78269
_cell_length_c     8.78269
_cell_angle_alpha  119.62837
_cell_angle_beta   119.62837
_cell_angle_gamma  90.64490
_cell_volume       481.69408
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  Xe1 Xe 0.50000 0.50000 0.50000 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 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  F1 F 0.17915 0.09095 0.27009 1.00000
  F2 F 0.82085 0.90905 0.72991 1.00000
  F3 F 0.09095 0.82085 0.91180 1.00000
  F4 F 0.67915 0.40905 0.08820 1.00000
  F5 F 0.90905 0.17915 0.08820 1.00000
  F6 F 0.32085 0.59095 0.91180 1.00000
  F7 F 0.59095 0.67915 0.27009 1.00000
  F8 F 0.40905 0.32085 0.72991 1.00000
  F9 F 0.14383 0.14383 0.00000 1.00000
  F10 F 0.85617 0.85617 0.00000 1.00000
  F11 F 0.35617 0.35617 0.00000 1.00000
  F12 F 0.64383 0.64383 0.00000 1.00000
  F13 F 0.76789 0.26789 0.72241 1.00000
  F14 F 0.23211 0.73211 0.27759 1.00000
  F15 F 0.54548 0.04548 0.27759 1.00000
  F16 F 0.26789 0.54548 0.50000 1.00000
  F17 F 0.95452 0.23211 0.50000 1.00000
  F18 F 0.45452 0.95452 0.72241 1.00000
  F19 F 0.73211 0.45452 0.50000 1.00000
  F20 F 0.04548 0.76789 0.50000 1.00000
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