CsPuGa(PO5)2

Alexandria ALEX

Alex-ID: agm010865136 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsPuGa(PO5)2

Alex-ID

agm010865136

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

535.01

Å³

晶胞参数 a

7.9273

晶胞参数 b

8.7005

晶胞参数 c

9.0160

α 角

113.69

β 角

109.97

γ 角

83.43

组成

元素组成（原子分数）

组成信息

化学式

CsPuGa(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.7951

eV/atom

校正后总能量

-241.0917

原始总能量

-227.0459

电子结构

间接带隙

0.1653

直接带隙

0.1710

费米能级态密度

11.7119

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD2E10_1_spg2

分解产物

CsPuGa(PO5)2

计算时间

2024-11-17 07:19:27.945823

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: agm010865136).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010865136
data_agm010865136
_cell_length_a     7.92732
_cell_length_b     8.70049
_cell_length_c     9.01596
_cell_angle_alpha  113.68650
_cell_angle_beta   109.97430
_cell_angle_gamma  83.43206
_cell_volume       535.01444
_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
  Cs1 Cs 0.33131 0.30456 0.47693 1.00000
  Cs2 Cs 0.66869 0.69544 0.52307 1.00000
  Pu1 Pu 0.78740 0.07367 0.33122 1.00000
  Pu2 Pu 0.21260 0.92633 0.66878 1.00000
  Ga1 Ga 0.75498 0.42531 0.98780 1.00000
  Ga2 Ga 0.24502 0.57469 0.01220 1.00000
  P1 P 0.95672 0.32448 0.71308 1.00000
  P2 P 0.04328 0.67552 0.28692 1.00000
  P3 P 0.47635 0.26437 0.05805 1.00000
  P4 P 0.52365 0.73563 0.94195 1.00000
  O1 O 0.36460 0.99094 0.59558 1.00000
  O2 O 0.56030 0.22850 0.22128 1.00000
  O3 O 0.32405 0.13676 0.92812 1.00000
  O4 O 0.88778 0.54217 0.21435 1.00000
  O5 O 0.05763 0.85914 0.73656 1.00000
  O6 O 0.20063 0.64588 0.42789 1.00000
  O7 O 0.97471 0.85107 0.37831 1.00000
  O8 O 0.40243 0.44670 0.11813 1.00000
  O9 O 0.90809 0.32308 0.86532 1.00000
  O10 O 0.79937 0.35412 0.57211 1.00000
  O11 O 0.67595 0.86324 0.07188 1.00000
  O12 O 0.02529 0.14893 0.62169 1.00000
  O13 O 0.94237 0.14086 0.26344 1.00000
  O14 O 0.43970 0.77150 0.77872 1.00000
  O15 O 0.09191 0.67692 0.13468 1.00000
  O16 O 0.61902 0.25921 0.97239 1.00000
  O17 O 0.38098 0.74079 0.02761 1.00000
  O18 O 0.11222 0.45783 0.78565 1.00000
  O19 O 0.59757 0.55330 0.88187 1.00000
  O20 O 0.63540 0.00906 0.40442 1.00000

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