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Pm5AlCo2

Alexandria ALEX

Alex-ID: agm005937005 · 空间群: I4/mcm (#140)

基础信息

化学式
Pm5AlCo2
Alex-ID
agm005937005
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
407.79
ų
晶胞参数 a
7.7521
Å
晶胞参数 b
7.7521
Å
晶胞参数 c
8.7232
Å
α 角
116.38
°
β 角
116.38
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5AlCo2
Pm
10.00 · 62.5%
Al
2.00 · 12.5%
Co
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0573
eV/atom
形成能
-0.1313
eV/atom
校正后总能量
-85.5934
eV
原始总能量
-85.5934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
18.7473
总磁矩
-0.0033
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Pm4AlCo Pm3Co AlCo

计算时间

2023-09-06 09:03:15

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: agm005937005).

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 agm005937005
data_agm005937005
_cell_length_a     7.75208
_cell_length_b     7.75207
_cell_length_c     8.72317
_cell_angle_alpha  116.38102
_cell_angle_beta   116.38101
_cell_angle_gamma  90.00000
_cell_volume       407.78683
_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 0.53120 0.69532 0.72652 1.00000
  Pm2 Pm 0.80468 0.96880 0.27348 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Pm5 Pm 0.19532 0.03120 0.72652 1.00000
  Pm6 Pm 0.69532 0.19532 0.72652 1.00000
  Pm7 Pm 0.03120 0.53120 0.72652 1.00000
  Pm8 Pm 0.30468 0.80468 0.27348 1.00000
  Pm9 Pm 0.96880 0.46880 0.27348 1.00000
  Pm10 Pm 0.46880 0.30468 0.27348 1.00000
  Al1 Al 0.75000 0.75000 0.50000 1.00000
  Al2 Al 0.25000 0.25000 0.50000 1.00000
  Co1 Co 0.11390 0.38610 0.00000 1.00000
  Co2 Co 0.61390 0.11390 1.00000 1.00000
  Co3 Co 0.38610 0.88610 0.00000 1.00000
  Co4 Co 0.88610 0.61390 1.00000 1.00000
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