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PmY3Co5

Alexandria ALEX

Alex-ID: agm072494572 · 空间群: P1 (#1)

基础信息

化学式
PmY3Co5
Alex-ID
agm072494572
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
171.13
ų
晶胞参数 a
5.2778
Å
晶胞参数 b
5.6839
Å
晶胞参数 c
6.6893
Å
α 角
103.69
°
β 角
111.94
°
γ 角
101.72
°

组成

元素组成(原子分数)
组成信息
化学式
PmY3Co5
Pm
1.00 · 11.1%
Y
3.00 · 33.3%
Co
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0989
eV/atom
形成能
-0.0725
eV/atom
校正后总能量
-60.4109
eV
原始总能量
-60.4109
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
9.0413
总磁矩
2.5785
μB

其他信息

原型 ID

AB3C5_1369_spg1

分解产物

Y3Co4 PmCo

计算时间

2024-09-24 02:54:52.239091

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: agm072494572).

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 agm072494572
data_agm072494572
_cell_length_a     5.27778
_cell_length_b     5.68391
_cell_length_c     6.68928
_cell_angle_alpha  103.68676
_cell_angle_beta   111.93577
_cell_angle_gamma  101.72455
_cell_volume       171.12693
_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 0.71961 0.19803 0.10231 1.00000
  Y1 Y 0.18710 0.66233 0.66781 1.00000
  Y2 Y 0.35940 0.62645 0.19649 1.00000
  Y3 Y 0.53398 0.22565 0.56090 1.00000
  Co1 Co 0.15295 0.03131 0.06586 1.00000
  Co2 Co 0.75834 0.67021 0.98415 1.00000
  Co3 Co 0.94823 0.91463 0.37508 1.00000
  Co4 Co 0.74287 0.81615 0.68216 1.00000
  Co5 Co 0.13082 0.17904 0.76055 1.00000
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