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Rb3Pu5(PSe4)6

Alexandria ALEX

Alex-ID: agm017266780 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
Rb3Pu5(PSe4)6
Alex-ID
agm017266780
元素数
4
位点数
76
空间群
Cc (#9)
晶系
monoclinic
体积
2,530.02
ų
晶胞参数 a
10.9672
Å
晶胞参数 b
10.9672
Å
晶胞参数 c
21.9887
Å
α 角
80.21
°
β 角
80.21
°
γ 角
78.70
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Pu5(PSe4)6
Rb
6.00 · 7.9%
Pu
10.00 · 13.2%
P
12.00 · 15.8%
Se
48.00 · 63.2%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
-0.7159
eV/atom
校正后总能量
-435.9984
eV
原始总能量
-435.9984
eV

电子结构

间接带隙
0.0015
eV
直接带隙
0.0059
eV
费米能级态密度
105.4090
总磁矩
50.0000
μB

其他信息

原型 ID

A3B5C6D24_4_spg9

分解产物

RbPSe6 Rb3P4Se9 PuSe2 PSe

计算时间

2024-11-14 13:32:26.272725

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: agm017266780).

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 agm017266780
data_agm017266780
_cell_length_a     10.96716
_cell_length_b     10.96716
_cell_length_c     21.98873
_cell_angle_alpha  80.21114
_cell_angle_beta   80.21114
_cell_angle_gamma  78.69720
_cell_volume       2530.01844
_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 0.55222 0.80790 0.21548 1.00000
  Rb2 Rb 0.18156 0.45125 0.28189 1.00000
  Rb3 Rb 0.45125 0.18156 0.78189 1.00000
  Rb4 Rb 0.80790 0.55222 0.71548 1.00000
  Rb5 Rb 0.53433 0.98398 0.45587 1.00000
  Rb6 Rb 0.98398 0.53433 0.95587 1.00000
  Pu1 Pu 0.94455 0.05894 0.24991 1.00000
  Pu2 Pu 0.05894 0.94455 0.74991 1.00000
  Pu3 Pu 0.51608 0.29119 0.07271 1.00000
  Pu4 Pu 0.70755 0.48022 0.42906 1.00000
  Pu5 Pu 0.48022 0.70755 0.92906 1.00000
  Pu6 Pu 0.29119 0.51608 0.57271 1.00000
  Pu7 Pu 0.16937 0.93481 0.06633 1.00000
  Pu8 Pu 0.06760 0.83254 0.43556 1.00000
  Pu9 Pu 0.83254 0.06760 0.93556 1.00000
  Pu10 Pu 0.93481 0.16937 0.56633 1.00000
  P1 P 0.38941 0.65023 0.40398 1.00000
  P2 P 0.34496 0.61053 0.09661 1.00000
  P3 P 0.61053 0.34496 0.59661 1.00000
  P4 P 0.65023 0.38941 0.90398 1.00000
  P5 P 0.25472 0.14274 0.16310 1.00000
  P6 P 0.85334 0.74834 0.33885 1.00000
  P7 P 0.74834 0.85334 0.83885 1.00000
  P8 P 0.14274 0.25472 0.66310 1.00000
  P9 P 0.82204 0.08134 0.10463 1.00000
  P10 P 0.92273 0.17979 0.39612 1.00000
  P11 P 0.17979 0.92273 0.89612 1.00000
  P12 P 0.08134 0.82204 0.60463 1.00000
  Se1 Se 0.21303 0.94891 0.19559 1.00000
  Se2 Se 0.04715 0.79020 0.30658 1.00000
  Se3 Se 0.79020 0.04715 0.80658 1.00000
  Se4 Se 0.94891 0.21303 0.69559 1.00000
  Se5 Se 0.43551 0.77949 0.06027 1.00000
  Se6 Se 0.21808 0.56451 0.44045 1.00000
  Se7 Se 0.56451 0.21808 0.94045 1.00000
  Se8 Se 0.77949 0.43551 0.56027 1.00000
  Se9 Se 0.51670 0.52734 0.34251 1.00000
  Se10 Se 0.46451 0.48142 0.15920 1.00000
  Se11 Se 0.48142 0.46451 0.65920 1.00000
  Se12 Se 0.52734 0.51670 0.84251 1.00000
  Se13 Se 0.48278 0.66388 0.48578 1.00000
  Se14 Se 0.33087 0.51659 0.01527 1.00000
  Se15 Se 0.51659 0.33087 0.51527 1.00000
  Se16 Se 0.66388 0.48278 0.98578 1.00000
  Se17 Se 0.42204 0.16401 0.20041 1.00000
  Se18 Se 0.83204 0.58111 0.30186 1.00000
  Se19 Se 0.58111 0.83204 0.80186 1.00000
  Se20 Se 0.16401 0.42204 0.70041 1.00000
  Se21 Se 0.30836 0.15606 0.05892 1.00000
  Se22 Se 0.83623 0.69896 0.44301 1.00000
  Se23 Se 0.69896 0.83623 0.94301 1.00000
  Se24 Se 0.15606 0.30836 0.55892 1.00000
  Se25 Se 0.73797 0.21884 0.16889 1.00000
  Se26 Se 0.78279 0.26243 0.33273 1.00000
  Se27 Se 0.26243 0.78279 0.83273 1.00000
  Se28 Se 0.21884 0.73797 0.66889 1.00000
  Se29 Se 0.32455 0.84466 0.36132 1.00000
  Se30 Se 0.15232 0.68023 0.13878 1.00000
  Se31 Se 0.68023 0.15232 0.63878 1.00000
  Se32 Se 0.84466 0.32455 0.86132 1.00000
  Se33 Se 0.72636 0.92760 0.31182 1.00000
  Se34 Se 0.07501 0.27079 0.18494 1.00000
  Se35 Se 0.27079 0.07501 0.68494 1.00000
  Se36 Se 0.92760 0.72636 0.81182 1.00000
  Se37 Se 0.67236 0.02758 0.06339 1.00000
  Se38 Se 0.97433 0.32995 0.43761 1.00000
  Se39 Se 0.32995 0.97433 0.93761 1.00000
  Se40 Se 0.02758 0.67236 0.56339 1.00000
  Se41 Se 0.09753 0.07572 0.34836 1.00000
  Se42 Se 0.92625 0.90634 0.15220 1.00000
  Se43 Se 0.90634 0.92625 0.65220 1.00000
  Se44 Se 0.07572 0.09753 0.84836 1.00000
  Se45 Se 0.84538 0.04160 0.47352 1.00000
  Se46 Se 0.96038 0.15868 0.02751 1.00000
  Se47 Se 0.15868 0.96038 0.52751 1.00000
  Se48 Se 0.04160 0.84538 0.97352 1.00000
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