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Cs6Br2OF

Alexandria ALEX

Alex-ID: agm004934026 · 空间群: P-3m1 (#164)

基础信息

化学式
Cs6Br2OF
Alex-ID
agm004934026
元素数
4
位点数
10
空间群
P-3m1 (#164)
晶系
trigonal
体积
473.41
ų
晶胞参数 a
7.7044
Å
晶胞参数 b
8.4233
Å
晶胞参数 c
8.4233
Å
α 角
120.00
°
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
Cs6Br2OF
Cs
6.00 · 60.0%
Br
2.00 · 20.0%
O
1.00 · 10.0%
F
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0722
eV/atom
形成能
-1.5999
eV/atom
校正后总能量
-30.8621
eV
原始总能量
-30.1598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.5220
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_442_spg164

分解产物

Cs3O CsBr CsF

计算时间

2022-08-01 07:50:51.869307

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: agm004934026).

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 agm004934026
data_agm004934026
_cell_length_a     7.70439
_cell_length_b     8.42335
_cell_length_c     8.42335
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.41100
_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
  Cs1 Cs 0.77040 0.15515 0.31031 1.00000
  Cs2 Cs 0.77040 0.15515 0.84485 1.00000
  Cs3 Cs 0.77040 0.68969 0.84485 1.00000
  Cs4 Cs 0.22960 0.84485 0.15515 1.00000
  Cs5 Cs 0.22960 0.31031 0.15515 1.00000
  Cs6 Cs 0.22960 0.84485 0.68969 1.00000
  Br1 Br 0.11820 0.33333 0.66667 1.00000
  Br2 Br 0.88180 0.66667 0.33333 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
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