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Ce3Sb2Br

Alexandria ALEX

Alex-ID: agm005755502 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Sb2Br
Alex-ID
agm005755502
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
371.58
ų
晶胞参数 a
7.7564
Å
晶胞参数 b
7.7564
Å
晶胞参数 c
7.5822
Å
α 角
99.81
°
β 角
99.81
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Sb2Br
Ce
6.00 · 50.0%
Sb
4.00 · 33.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0536
eV/atom
形成能
-1.0913
eV/atom
校正后总能量
-68.5347
eV
原始总能量
-68.5347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
41.1891
总磁矩
6.6843
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Ce2SbBr2 Ce5Sb3Br CeSb

计算时间

2023-08-07 06:41:05.124458

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: agm005755502).

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 agm005755502
data_agm005755502
_cell_length_a     7.75644
_cell_length_b     7.75644
_cell_length_c     7.58225
_cell_angle_alpha  99.81269
_cell_angle_beta   99.81268
_cell_angle_gamma  119.95812
_cell_volume       371.58159
_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
  Ce1 Ce 0.58456 0.91789 0.75215 1.00000
  Ce2 Ce 0.08211 0.41544 0.24785 1.00000
  Ce3 Ce 0.91672 0.58349 0.75069 1.00000
  Ce4 Ce 0.25016 0.25004 0.75069 1.00000
  Ce5 Ce 0.41651 0.08328 0.24931 1.00000
  Ce6 Ce 0.74996 0.74984 0.24931 1.00000
  Sb1 Sb 0.83334 0.16666 0.50000 1.00000
  Sb2 Sb 0.33333 0.66666 0.00000 1.00000
  Sb3 Sb 0.16722 0.83278 0.50000 1.00000
  Sb4 Sb 0.49945 0.50055 0.50000 1.00000
  Br1 Br 0.00025 0.99975 1.00000 1.00000
  Br2 Br 0.66641 0.33359 1.00000 1.00000
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