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PmYCd

Alexandria ALEX

Alex-ID: agm017454411 · 空间群: Cmcm (#63)

基础信息

化学式
PmYCd
Alex-ID
agm017454411
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
177.12
ų
晶胞参数 a
3.7219
Å
晶胞参数 b
5.5321
Å
晶胞参数 c
8.8015
Å
α 角
90.00
°
β 角
102.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmYCd
Pm
2.00 · 33.3%
Y
2.00 · 33.3%
Cd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-25.5902
eV
原始总能量
-25.5902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
7.2174
总磁矩
0.0002
μB

其他信息

原型 ID

ABC_30_spg11

分解产物

YCd Pm

计算时间

2025-04-16 18:34:51

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: agm017454411).

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 agm017454411
data_agm017454411
_cell_length_a     3.72190
_cell_length_b     5.53215
_cell_length_c     8.80146
_cell_angle_alpha  90.00000
_cell_angle_beta   102.21616
_cell_angle_gamma  90.00000
_cell_volume       177.11932
_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 0.58659 0.75000 0.17296 1.00000
  Pm2 Pm 0.41341 0.25000 0.82704 1.00000
  Y1 Y 0.72594 0.25000 0.45201 1.00000
  Y2 Y 0.27406 0.75000 0.54799 1.00000
  Cd1 Cd 0.07221 0.25000 0.14477 1.00000
  Cd2 Cd 0.92779 0.75000 0.85523 1.00000
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