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CoPW

Alexandria ALEX

Alex-ID: agm005683631 · 空间群: P2_1/m (#11)

基础信息

化学式
CoPW
Alex-ID
agm005683631
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
221.06
ų
晶胞参数 a
3.7864
Å
晶胞参数 b
5.8406
Å
晶胞参数 c
9.9961
Å
α 角
89.78
°
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
CoPW
Co
6.00 · 33.3%
P
6.00 · 33.3%
W
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-0.4256
eV/atom
校正后总能量
-160.5817
eV
原始总能量
-160.5817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
10.6440
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

CoPW

计算时间

2023-06-18 06:07:40.071167

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: agm005683631).

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 agm005683631
data_agm005683631
_cell_length_a     3.78638
_cell_length_b     5.84061
_cell_length_c     9.99606
_cell_angle_alpha  89.77555
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.05881
_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
  Co1 Co 0.25000 0.98366 0.08679 1.00000
  Co2 Co 0.25000 0.85973 0.45570 1.00000
  Co3 Co 0.75000 0.63690 0.78995 1.00000
  Co4 Co 0.75000 0.14027 0.54430 1.00000
  Co5 Co 0.25000 0.36310 0.21005 1.00000
  Co6 Co 0.75000 0.01634 0.91321 1.00000
  P1 P 0.25000 0.75870 0.91519 1.00000
  P2 P 0.75000 0.27115 0.75139 1.00000
  P3 P 0.75000 0.76508 0.58172 1.00000
  P4 P 0.75000 0.24130 0.08481 1.00000
  P5 P 0.25000 0.23492 0.41828 1.00000
  P6 P 0.25000 0.72885 0.24861 1.00000
  W1 W 0.75000 0.53622 0.38391 1.00000
  W2 W 0.25000 0.96819 0.71517 1.00000
  W3 W 0.75000 0.03181 0.28483 1.00000
  W4 W 0.75000 0.64683 0.08445 1.00000
  W5 W 0.25000 0.46378 0.61609 1.00000
  W6 W 0.25000 0.35317 0.91555 1.00000
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