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Rb2UCuS5

Alexandria ALEX

Alex-ID: agm005157645 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Rb2UCuS5
Alex-ID
agm005157645
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
537.80
ų
晶胞参数 a
4.0043
Å
晶胞参数 b
10.0826
Å
晶胞参数 c
13.5914
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.45
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2UCuS5
Rb
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
0.0996
eV/atom
形成能
-1.3196
eV/atom
校正后总能量
-99.7937
eV
原始总能量
-93.1591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0976
eV
费米能级态密度
12.1899
总磁矩
0.7220
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

Rb3CuS13 Rb2UCu3S5 RbUCuS3 Rb2US4

计算时间

2023-01-19 13:53:06.667307

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: agm005157645).

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 agm005157645
data_agm005157645
_cell_length_a     4.00425
_cell_length_b     10.08261
_cell_length_c     13.59137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.45348
_cell_volume       537.80172
_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
  Rb1 Rb 0.88032 0.76065 0.81832 1.00000
  Rb2 Rb 0.11516 0.23031 0.68662 1.00000
  Rb3 Rb 0.11968 0.23935 0.31832 1.00000
  Rb4 Rb 0.88484 0.76969 0.18662 1.00000
  U1 U 0.79433 0.58866 0.51533 1.00000
  U2 U 0.20567 0.41134 0.01533 1.00000
  Cu1 Cu 0.58479 0.16958 0.93401 1.00000
  Cu2 Cu 0.41521 0.83042 0.43401 1.00000
  S1 S 0.32845 0.65690 0.00527 1.00000
  S2 S 0.70052 0.40104 0.88939 1.00000
  S3 S 0.51340 0.02680 0.81198 1.00000
  S4 S 0.29288 0.58575 0.63924 1.00000
  S5 S 0.92150 0.84300 0.52382 1.00000
  S6 S 0.67155 0.34310 0.50527 1.00000
  S7 S 0.29948 0.59896 0.38939 1.00000
  S8 S 0.48660 0.97320 0.31198 1.00000
  S9 S 0.70712 0.41425 0.13924 1.00000
  S10 S 0.07850 0.15700 0.02382 1.00000
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