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Pm3ZnCd3

Alexandria ALEX

Alex-ID: agm005964550 · 空间群: Imm2 (#44)

基础信息

化学式
Pm3ZnCd3
Alex-ID
agm005964550
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
183.45
ų
晶胞参数 a
4.9271
Å
晶胞参数 b
3.5587
Å
晶胞参数 c
10.8947
Å
α 角
99.40
°
β 角
103.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3ZnCd3
Pm
3.00 · 42.9%
Zn
1.00 · 14.3%
Cd
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0497
eV/atom
形成能
-0.2811
eV/atom
校正后总能量
-20.2688
eV
原始总能量
-20.2688
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
6.6351
总磁矩
0.0005
μB

其他信息

原型 ID

AB3C3_599_spg44

分解产物

PmZn2 PmCd2 PmCd

计算时间

2023-08-07 01:13:50.106044

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: agm005964550).

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 agm005964550
data_agm005964550
_cell_length_a     4.92710
_cell_length_b     3.55869
_cell_length_c     10.89468
_cell_angle_alpha  99.39978
_cell_angle_beta   103.06898
_cell_angle_gamma  90.00001
_cell_volume       183.44526
_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 0.30680 0.80680 0.61361 1.00000
  Pm2 Pm 0.69831 0.19831 0.39661 1.00000
  Pm3 Pm 0.99572 0.99572 0.99143 1.00000
  Zn1 Zn 0.43330 0.43330 0.86659 1.00000
  Cd1 Cd 0.14120 0.64120 0.28241 1.00000
  Cd2 Cd 0.86104 0.36104 0.72208 1.00000
  Cd3 Cd 0.56363 0.56363 0.12726 1.00000
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