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PmYCo

Alexandria ALEX

Alex-ID: agm017303634 · 空间群: C2/m (#12)

基础信息

化学式
PmYCo
Alex-ID
agm017303634
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
154.62
ų
晶胞参数 a
7.1900
Å
晶胞参数 b
7.1900
Å
晶胞参数 c
6.0102
Å
α 角
80.54
°
β 角
99.46
°
γ 角
149.67
°

组成

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

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.0954
eV/atom
校正后总能量
-37.2474
eV
原始总能量
-37.2474
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
7.8408
总磁矩
0.0023
μB

其他信息

原型 ID

ABC_2316_spg12

分解产物

Y5Co2 Pm5Co2 YCo

计算时间

2025-04-15 17:05:38

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: agm017303634).

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 agm017303634
data_agm017303634
_cell_length_a     7.19003
_cell_length_b     7.19003
_cell_length_c     6.01023
_cell_angle_alpha  80.53615
_cell_angle_beta   99.46385
_cell_angle_gamma  149.66659
_cell_volume       154.62344
_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 0.34351 0.65649 0.68579 1.00000
  Pm2 Pm 0.65649 0.34351 0.31421 1.00000
  Y1 Y 0.91519 0.08481 0.21757 1.00000
  Y2 Y 0.08481 0.91519 0.78243 1.00000
  Co1 Co 0.26360 0.73640 0.12394 1.00000
  Co2 Co 0.73640 0.26360 0.87606 1.00000
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