导航

HEAS Data Platform · 材料科学计算数据库

CrPtBr4

Alexandria ALEX

Alex-ID: agm005484209 · 空间群: F-43m (#216)

基础信息

化学式
CrPtBr4
Alex-ID
agm005484209
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
157.20
ų
晶胞参数 a
6.0579
Å
晶胞参数 b
6.0579
Å
晶胞参数 c
6.0579
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CrPtBr4
Cr
1.00 · 16.7%
Pt
1.00 · 16.7%
Br
4.00 · 66.7%

能量与稳定性

凸包上方能量
1.7859
eV/atom
形成能
1.2173
eV/atom
校正后总能量
-15.0992
eV
原始总能量
-15.0992
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
11.7825
总磁矩
-4.7337
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

PtBr3 Pt CrBr3

计算时间

2023-03-20 16:03:41.880441

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: agm005484209).

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 agm005484209
data_agm005484209
_cell_length_a     6.05795
_cell_length_b     6.05795
_cell_length_c     6.05795
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       157.20344
_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
  Cr1 Cr 0.75000 0.75000 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.87606 0.37465 0.37465 1.00000
  Br2 Br 0.37465 0.37465 0.87606 1.00000
  Br3 Br 0.37465 0.87606 0.37465 1.00000
  Br4 Br 0.37465 0.37465 0.37465 1.00000
获取直接链接