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Pr2CoS

Alexandria ALEX

Alex-ID: agm005756975 · 空间群: Cmcm (#63)

基础信息

化学式
Pr2CoS
Alex-ID
agm005756975
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
195.94
ų
晶胞参数 a
4.0331
Å
晶胞参数 b
4.1078
Å
晶胞参数 c
12.0036
Å
α 角
99.85
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2CoS
Pr
4.00 · 50.0%
Co
2.00 · 25.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0285
eV/atom
形成能
-1.1816
eV/atom
校正后总能量
-51.0912
eV
原始总能量
-49.7643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
4.7205
总磁矩
1.0193
μB

其他信息

原型 ID

ABC2_434_spg63

分解产物

PrCo PrS

计算时间

2023-07-13 15:06:06.517012

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: agm005756975).

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 agm005756975
data_agm005756975
_cell_length_a     4.03314
_cell_length_b     4.10784
_cell_length_c     12.00358
_cell_angle_alpha  99.85236
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.93665
_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
  Pr1 Pr 0.75000 0.68936 0.37872 1.00000
  Pr2 Pr 0.25000 0.31064 0.62128 1.00000
  Pr3 Pr 0.75000 0.93265 0.86531 1.00000
  Pr4 Pr 0.25000 0.06735 0.13469 1.00000
  Co1 Co 0.25000 0.47812 0.95624 1.00000
  Co2 Co 0.75000 0.52188 0.04376 1.00000
  S1 S 0.25000 0.18994 0.37988 1.00000
  S2 S 0.75000 0.81006 0.62012 1.00000
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