CsAlP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325803 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsAlP4(H2O7)2

Alex-ID

agm006325803

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

314.09

Å³

晶胞参数 a

5.0265

晶胞参数 b

8.1217

晶胞参数 c

8.2828

α 角

98.75

β 角

106.88

γ 角

97.69

组成

元素组成（原子分数）

组成信息

化学式

CsAlP4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0068

eV/atom

形成能

-2.4692

eV/atom

校正后总能量

-167.8765

原始总能量

-158.0444

电子结构

间接带隙

5.4589

直接带隙

5.4662

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D4E14_7_spg2

分解产物

CsAlP3HO10 PH3O4

计算时间

2024-04-07 06:33:05

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: agm006325803).

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

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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 agm006325803
data_agm006325803
_cell_length_a     5.02647
_cell_length_b     8.12173
_cell_length_c     8.28280
_cell_angle_alpha  98.74808
_cell_angle_beta   106.87759
_cell_angle_gamma  97.68847
_cell_volume       314.09412
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  P1 P 0.98375 0.77829 0.57927 1.00000
  P2 P 0.01625 0.22171 0.42073 1.00000
  P3 P 0.54546 0.67574 0.23829 1.00000
  P4 P 0.45454 0.32426 0.76171 1.00000
  H1 H 0.85692 0.59539 0.74186 1.00000
  H2 H 0.14308 0.40461 0.25814 1.00000
  H3 H 0.32125 0.38996 0.99917 1.00000
  H4 H 0.67875 0.61004 0.00083 1.00000
  O1 O 0.33317 0.51047 0.17346 1.00000
  O2 O 0.66683 0.48953 0.82654 1.00000
  O3 O 0.44469 0.83697 0.29137 1.00000
  O4 O 0.55531 0.16303 0.70863 1.00000
  O5 O 0.82566 0.92048 0.61262 1.00000
  O6 O 0.17434 0.07952 0.38738 1.00000
  O7 O 0.79263 0.64886 0.40373 1.00000
  O8 O 0.20737 0.35114 0.59627 1.00000
  O9 O 0.72233 0.16399 0.42663 1.00000
  O10 O 0.27767 0.83601 0.57337 1.00000
  O11 O 0.02015 0.67144 0.72334 1.00000
  O12 O 0.97985 0.32856 0.27666 1.00000
  O13 O 0.30649 0.29296 0.90069 1.00000
  O14 O 0.69351 0.70704 0.09931 1.00000

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