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Ce4Pt2Br3

Alexandria ALEX

Alex-ID: agm005692292 · 空间群: P-3m1 (#164)

基础信息

化学式
Ce4Pt2Br3
Alex-ID
agm005692292
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
275.52
ų
晶胞参数 a
4.1758
Å
晶胞参数 b
4.1758
Å
晶胞参数 c
18.2448
Å
α 角
90.05
°
β 角
89.95
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4Pt2Br3
Ce
4.00 · 44.4%
Pt
2.00 · 22.2%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-1.2742
eV/atom
校正后总能量
-52.3976
eV
原始总能量
-52.3976
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
24.6689
总磁矩
4.5682
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Ce2Br5 Ce CePt

计算时间

2023-06-26 19:30:02.106456

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: agm005692292).

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 agm005692292
data_agm005692292
_cell_length_a     4.17582
_cell_length_b     4.17582
_cell_length_c     18.24480
_cell_angle_alpha  90.04792
_cell_angle_beta   89.95207
_cell_angle_gamma  120.00155
_cell_volume       275.51530
_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 0.33370 0.66630 0.87729 1.00000
  Ce2 Ce 0.99919 0.00081 0.29782 1.00000
  Ce3 Ce 0.00081 0.99919 0.70218 1.00000
  Ce4 Ce 0.66630 0.33370 0.12271 1.00000
  Pt1 Pt 0.66724 0.33276 0.79242 1.00000
  Pt2 Pt 0.33276 0.66724 0.20758 1.00000
  Br1 Br 0.66563 0.33437 0.40297 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33437 0.66563 0.59703 1.00000
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