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SrPm(CuS2)2

Alexandria ALEX

Alex-ID: agm004788043 · 空间群: I-42m (#121)

基础信息

化学式
SrPm(CuS2)2
Alex-ID
agm004788043
元素数
4
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
171.05
ų
晶胞参数 a
6.6493
Å
晶胞参数 b
6.0890
Å
晶胞参数 c
6.0890
Å
α 角
66.19
°
β 角
56.90
°
γ 角
56.90
°

组成

元素组成(原子分数)
组成信息
化学式
SrPm(CuS2)2
Sr
1.00 · 12.5%
Pm
1.00 · 12.5%
Cu
2.00 · 25.0%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1460
eV/atom
形成能
-1.4714
eV/atom
校正后总能量
-43.0409
eV
原始总能量
-40.3871
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
1.6153
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

SrPmCuS3 CuS

计算时间

2023-01-30 14:33:34.145568

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: agm004788043).

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 agm004788043
data_agm004788043
_cell_length_a     6.64926
_cell_length_b     6.08898
_cell_length_c     6.08898
_cell_angle_alpha  66.18714
_cell_angle_beta   56.90423
_cell_angle_gamma  56.90423
_cell_volume       171.05205
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.99999 0.00001 1.00000
  Cu1 Cu 0.25001 0.24998 0.24998 1.00000
  Cu2 Cu 0.74999 0.75002 0.75002 1.00000
  S1 S 0.46033 0.00239 0.53967 1.00000
  S2 S 0.00239 0.99761 0.46032 1.00000
  S3 S 0.99761 0.53968 0.00239 1.00000
  S4 S 0.53967 0.46033 0.99761 1.00000
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