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MnCdBr2

Alexandria ALEX

Alex-ID: agm002855151 · 空间群: I-42d (#122)

基础信息

化学式
MnCdBr2
Alex-ID
agm002855151
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
252.55
ų
晶胞参数 a
7.2722
Å
晶胞参数 b
7.2722
Å
晶胞参数 c
7.0176
Å
α 角
58.79
°
β 角
58.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MnCdBr2
Mn
2.00 · 25.0%
Br
4.00 · 50.0%
Cd
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.8863
eV/atom
形成能
0.2437
eV/atom
校正后总能量
-24.9279
eV
原始总能量
-24.9279
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
11.7846
总磁矩
-0.0176
μB

其他信息

原型 ID

ABC2_33_spg122

分解产物

CdBr2 Mn

计算时间

2016-03-06 11:29:45

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: agm002855151).

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 agm002855151
data_agm002855151
_cell_length_a     7.27224
_cell_length_b     7.27224
_cell_length_c     7.01764
_cell_angle_alpha  58.79242
_cell_angle_beta   58.79242
_cell_angle_gamma  90.00000
_cell_volume       252.54969
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.48976 0.12500 0.25000 1.00000
  Br2 Br 0.26024 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.51024 0.75000 1.00000
  Br4 Br 0.87500 0.73976 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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