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Pm4CoNiCl2

Alexandria ALEX

Alex-ID: agm004836601 · 空间群: P2/m (#10)

基础信息

化学式
Pm4CoNiCl2
Alex-ID
agm004836601
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
204.09
ų
晶胞参数 a
3.9756
Å
晶胞参数 b
6.8859
Å
晶胞参数 c
7.8020
Å
α 角
107.15
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4CoNiCl2
Pm
4.00 · 50.0%
Co
1.00 · 12.5%
Ni
1.00 · 12.5%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-1.0284
eV/atom
校正后总能量
-42.6450
eV
原始总能量
-42.6450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.8524
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pm3Ni Pm3CoCl3 Pm2Co2Cl PmNi

计算时间

2022-07-13 13:02:40.620406

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: agm004836601).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004836601
data_agm004836601
_cell_length_a     3.97565
_cell_length_b     6.88592
_cell_length_c     7.80200
_cell_angle_alpha  107.15414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.08610
_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 0.50000 0.22984 0.20055 1.00000
  Pm2 Pm 0.50000 0.77016 0.79945 1.00000
  Pm3 Pm 0.00000 0.25984 0.79908 1.00000
  Pm4 Pm 0.00000 0.74016 0.20092 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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