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PmCuSe2

Alexandria ALEX

Alex-ID: agm005707552 · 空间群: P2_1/c (#14)

基础信息

化学式
PmCuSe2
Alex-ID
agm005707552
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
358.82
ų
晶胞参数 a
6.7092
Å
晶胞参数 b
7.2035
Å
晶胞参数 c
7.4700
Å
α 角
90.00
°
β 角
90.00
°
γ 角
96.34
°

组成

元素组成(原子分数)
组成信息
化学式
PmCuSe2
Pm
4.00 · 25.0%
Cu
4.00 · 25.0%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2255
eV/atom
校正后总能量
-83.1754
eV
原始总能量
-83.1754
eV

电子结构

间接带隙
0.7543
eV
直接带隙
0.7543
eV
费米能级态密度
-0.0237
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_563_spg14

分解产物

PmCuSe2

计算时间

2023-07-12 00:23:34.468720

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: agm005707552).

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 agm005707552
data_agm005707552
_cell_length_a     6.70920
_cell_length_b     7.20353
_cell_length_c     7.47004
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.34084
_cell_volume       358.81745
_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 0.80636 0.20146 0.95551 1.00000
  Pm2 Pm 0.19364 0.29854 0.45551 1.00000
  Pm3 Pm 0.19364 0.79854 0.04449 1.00000
  Pm4 Pm 0.80636 0.70146 0.54449 1.00000
  Cu1 Cu 0.43147 0.95586 0.66164 1.00000
  Cu2 Cu 0.56853 0.04414 0.33836 1.00000
  Cu3 Cu 0.56853 0.54414 0.16164 1.00000
  Cu4 Cu 0.43147 0.45586 0.83836 1.00000
  Se1 Se 0.07935 0.99781 0.72399 1.00000
  Se2 Se 0.92065 0.50219 0.22399 1.00000
  Se3 Se 0.92065 0.00219 0.27601 1.00000
  Se4 Se 0.07935 0.49781 0.77601 1.00000
  Se5 Se 0.40117 0.22029 0.11124 1.00000
  Se6 Se 0.40117 0.72029 0.38876 1.00000
  Se7 Se 0.59883 0.77971 0.88876 1.00000
  Se8 Se 0.59883 0.27971 0.61124 1.00000
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