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Pm4MgCd2

Alexandria ALEX

Alex-ID: agm005991663 · 空间群: R-3m (#166)

基础信息

化学式
Pm4MgCd2
Alex-ID
agm005991663
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
212.18
ų
晶胞参数 a
5.3685
Å
晶胞参数 b
5.3685
Å
晶胞参数 c
9.0483
Å
α 角
72.74
°
β 角
72.74
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4MgCd2
Pm
4.00 · 57.1%
Mg
1.00 · 14.3%
Cd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1095
eV/atom
形成能
-0.1048
eV/atom
校正后总能量
-23.1780
eV
原始总能量
-23.1780
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
9.3175
总磁矩
0.9449
μB

其他信息

原型 ID

AB2C4_118_spg166

分解产物

Pm3MgCd2 Pm4Mg3Cd Pm2Cd

计算时间

2023-10-13 19:22:08

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: agm005991663).

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 agm005991663
data_agm005991663
_cell_length_a     5.36851
_cell_length_b     5.36851
_cell_length_c     9.04834
_cell_angle_alpha  72.74307
_cell_angle_beta   72.74307
_cell_angle_gamma  60.00001
_cell_volume       212.17974
_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
  Pm1 Pm 0.86789 0.86789 0.39632 1.00000
  Pm2 Pm 0.13211 0.13211 0.60368 1.00000
  Pm3 Pm 0.61291 0.61291 0.16127 1.00000
  Pm4 Pm 0.38709 0.38709 0.83873 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74035 0.74035 0.77896 1.00000
  Cd2 Cd 0.25965 0.25965 0.22104 1.00000
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