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Rb2PaCuSe5

Alexandria ALEX

Alex-ID: agm005155809 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Rb2PaCuSe5
Alex-ID
agm005155809
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
629.77
ų
晶胞参数 a
4.2181
Å
晶胞参数 b
10.7497
Å
晶胞参数 c
14.1641
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.31
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2PaCuSe5
Rb
4.00 · 22.2%
Pa
2.00 · 11.1%
Cu
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.9293
eV/atom
校正后总能量
-82.8205
eV
原始总能量
-82.8204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
8.3486
总磁矩
1.5010
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

RbPaCuSe4 Rb3PaSe8 Rb3PaSe4 Rb(CuSe)3

计算时间

2023-01-24 06:44:48.278561

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: agm005155809).

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 agm005155809
data_agm005155809
_cell_length_a     4.21812
_cell_length_b     10.74966
_cell_length_c     14.16412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.31471
_cell_volume       629.76646
_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 0.87698 0.75397 0.83835 1.00000
  Rb2 Rb 0.12898 0.25797 0.69881 1.00000
  Rb3 Rb 0.12302 0.24603 0.33835 1.00000
  Rb4 Rb 0.87101 0.74203 0.19881 1.00000
  Pa1 Pa 0.79548 0.59097 0.51931 1.00000
  Pa2 Pa 0.20452 0.40903 0.01931 1.00000
  Cu1 Cu 0.59018 0.18036 0.91487 1.00000
  Cu2 Cu 0.40982 0.81964 0.41487 1.00000
  Se1 Se 0.32924 0.65848 0.02007 1.00000
  Se2 Se 0.70487 0.40974 0.88471 1.00000
  Se3 Se 0.50930 0.01860 0.80677 1.00000
  Se4 Se 0.30968 0.61937 0.64869 1.00000
  Se5 Se 0.93018 0.86035 0.49240 1.00000
  Se6 Se 0.67076 0.34152 0.52007 1.00000
  Se7 Se 0.29513 0.59026 0.38471 1.00000
  Se8 Se 0.49070 0.98140 0.30677 1.00000
  Se9 Se 0.69032 0.38063 0.14869 1.00000
  Se10 Se 0.06982 0.13965 0.99240 1.00000
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