导航

HEAS Data Platform · 材料科学计算数据库

Pm6CoC2Cl3

Alexandria ALEX

Alex-ID: agm004617954 · 空间群: C2/m (#12)

基础信息

化学式
Pm6CoC2Cl3
Alex-ID
agm004617954
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
274.50
ų
晶胞参数 a
3.7900
Å
晶胞参数 b
8.5152
Å
晶胞参数 c
9.2055
Å
α 角
108.81
°
β 角
101.88
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6CoC2Cl3
Pm
6.00 · 50.0%
Co
1.00 · 8.3%
C
2.00 · 16.7%
Cl
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
-1.0757
eV/atom
校正后总能量
-70.7446
eV
原始总能量
-70.7446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0311
eV
费米能级态密度
7.7240
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pm2CCl Pm2Co2Cl Pm3CCl3 Pm

计算时间

2022-06-26 17:25:23.591630

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: agm004617954).

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 agm004617954
data_agm004617954
_cell_length_a     3.78997
_cell_length_b     8.51518
_cell_length_c     9.20553
_cell_angle_alpha  108.80501
_cell_angle_beta   101.87945
_cell_angle_gamma  90.00000
_cell_volume       274.49579
_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 0.34036 0.87193 0.68072 1.00000
  Pm2 Pm 0.68077 0.55153 0.36154 1.00000
  Pm3 Pm 0.65964 0.12807 0.31928 1.00000
  Pm4 Pm 0.01937 0.23686 0.03875 1.00000
  Pm5 Pm 0.98063 0.76314 0.96125 1.00000
  Pm6 Pm 0.31923 0.44847 0.63846 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  C1 C 0.83015 0.66046 0.66029 1.00000
  C2 C 0.16985 0.33954 0.33971 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.83115 0.17375 0.66230 1.00000
  Cl3 Cl 0.16885 0.82625 0.33770 1.00000
获取直接链接