导航

HEAS Data Platform · 材料科学计算数据库

CsMg6Cr

Alexandria ALEX

Alex-ID: agm005285757 · 空间群: Cmmm (#65)

基础信息

化学式
CsMg6Cr
Alex-ID
agm005285757
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
210.55
ų
晶胞参数 a
6.7423
Å
晶胞参数 b
6.7423
Å
晶胞参数 c
4.6857
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.70
°

组成

元素组成(原子分数)
组成信息
化学式
CsMg6Cr
Cs
1.00 · 12.5%
Mg
6.00 · 75.0%
Cr
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.4249
eV/atom
形成能
0.4249
eV/atom
校正后总能量
-16.6480
eV
原始总能量
-16.6480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
4.0624
总磁矩
4.0835
μB

其他信息

原型 ID

ABC6_43_spg65

分解产物

Cs Mg Cr

计算时间

2023-05-07 07:12:05.297328

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: agm005285757).

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 agm005285757
data_agm005285757
_cell_length_a     6.74227
_cell_length_b     6.74227
_cell_length_c     4.68571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.70347
_cell_volume       210.55152
_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 0.87543 0.12457 0.50000 1.00000
  Mg1 Mg 0.87612 0.62410 0.50000 1.00000
  Mg2 Mg 0.37590 0.12388 0.50000 1.00000
  Mg3 Mg 0.58028 0.83251 0.00000 1.00000
  Mg4 Mg 0.16749 0.41972 0.00000 1.00000
  Mg5 Mg 0.60077 0.39923 0.00000 1.00000
  Mg6 Mg 0.14866 0.85134 0.00000 1.00000
  Cr1 Cr 0.37535 0.62465 0.50000 1.00000
获取直接链接