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Ca2UCuS5

Alexandria ALEX

Alex-ID: agm005157772 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ca2UCuS5
Alex-ID
agm005157772
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
432.30
ų
晶胞参数 a
3.9777
Å
晶胞参数 b
8.2701
Å
晶胞参数 c
13.5386
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.92
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2UCuS5
Ca
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-1.8296
eV/atom
校正后总能量
-113.1125
eV
原始总能量
-106.4779
eV

电子结构

间接带隙
0.0320
eV
直接带隙
0.0508
eV
费米能级态密度
9.3006
总磁矩
1.9999
μB

其他信息

原型 ID

ABC2D5_280_spg36

分解产物

U3(CuS4)2 CaS CuS

计算时间

2023-01-26 11:23:53.805853

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: agm005157772).

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 agm005157772
data_agm005157772
_cell_length_a     3.97775
_cell_length_b     8.27009
_cell_length_c     13.53865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.91545
_cell_volume       432.30108
_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
  Ca1 Ca 0.91858 0.83717 0.87489 1.00000
  Ca2 Ca 0.08005 0.16010 0.66074 1.00000
  Ca3 Ca 0.08142 0.16283 0.37489 1.00000
  Ca4 Ca 0.91995 0.83990 0.16074 1.00000
  U1 U 0.77834 0.55668 0.52488 1.00000
  U2 U 0.22166 0.44332 0.02488 1.00000
  Cu1 Cu 0.58954 0.17908 0.91510 1.00000
  Cu2 Cu 0.41046 0.82092 0.41510 1.00000
  S1 S 0.38374 0.76747 0.01886 1.00000
  S2 S 0.73150 0.46300 0.89342 1.00000
  S3 S 0.50565 0.01130 0.77538 1.00000
  S4 S 0.26587 0.53175 0.65316 1.00000
  S5 S 0.93766 0.87532 0.50754 1.00000
  S6 S 0.61626 0.23253 0.51886 1.00000
  S7 S 0.26850 0.53700 0.39342 1.00000
  S8 S 0.49435 0.98870 0.27538 1.00000
  S9 S 0.73413 0.46825 0.15316 1.00000
  S10 S 0.06234 0.12468 0.00754 1.00000
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