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PmTm3Co8

Alexandria ALEX

Alex-ID: agm005993048 · 空间群: R3m (#160)

基础信息

化学式
PmTm3Co8
Alex-ID
agm005993048
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
182.65
ų
晶胞参数 a
5.0511
Å
晶胞参数 b
5.0511
Å
晶胞参数 c
8.7656
Å
α 角
73.25
°
β 角
73.25
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmTm3Co8
Pm
1.00 · 8.3%
Tm
3.00 · 25.0%
Co
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0177
eV/atom
形成能
-0.1998
eV/atom
校正后总能量
-77.5527
eV
原始总能量
-77.5527
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
15.1421
总磁矩
7.5389
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

TmCo3 TmCo2 PmCo

计算时间

2023-09-07 23:51:57.626989

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: agm005993048).

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 agm005993048
data_agm005993048
_cell_length_a     5.05109
_cell_length_b     5.05109
_cell_length_c     8.76563
_cell_angle_alpha  73.25463
_cell_angle_beta   73.25463
_cell_angle_gamma  60.00000
_cell_volume       182.64650
_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 0.87487 0.87487 0.37539 1.00000
  Tm1 Tm 0.37514 0.37514 0.87458 1.00000
  Tm2 Tm 0.00029 0.00029 0.99914 1.00000
  Tm3 Tm 0.49959 0.49959 0.50124 1.00000
  Co1 Co 0.94138 0.43801 0.18259 1.00000
  Co2 Co 0.43223 0.93790 0.69196 1.00000
  Co3 Co 0.43801 0.43801 0.18259 1.00000
  Co4 Co 0.93790 0.93790 0.69196 1.00000
  Co5 Co 0.18704 0.18704 0.43889 1.00000
  Co6 Co 0.68763 0.68763 0.93710 1.00000
  Co7 Co 0.43801 0.94138 0.18259 1.00000
  Co8 Co 0.93790 0.43223 0.69196 1.00000
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