CsGaP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325871 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsGaP4(H2O7)2

Alex-ID

agm006325871

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

315.72

Å³

晶胞参数 a

5.0286

晶胞参数 b

8.1255

晶胞参数 c

8.3036

α 角

98.17

β 角

106.94

γ 角

97.68

组成

元素组成（原子分数）

组成信息

化学式

CsGaP4(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

0.0065

eV/atom

形成能

-2.3335

eV/atom

校正后总能量

-163.9024

原始总能量

-154.0704

电子结构

间接带隙

5.1425

直接带隙

5.1941

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

CsGaP3HO10 PH3O4

计算时间

2024-04-07 07:08:00

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: agm006325871).

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 agm006325871
data_agm006325871
_cell_length_a     5.02863
_cell_length_b     8.12549
_cell_length_c     8.30365
_cell_angle_alpha  98.17020
_cell_angle_beta   106.94428
_cell_angle_gamma  97.68165
_cell_volume       315.72458
_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
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  P1 P 0.98444 0.77156 0.57999 1.00000
  P2 P 0.01556 0.22844 0.42001 1.00000
  P3 P 0.55145 0.67605 0.23676 1.00000
  P4 P 0.44855 0.32395 0.76324 1.00000
  H1 H 0.85585 0.59040 0.74558 1.00000
  H2 H 0.14415 0.40960 0.25442 1.00000
  H3 H 0.30213 0.39777 0.99212 1.00000
  H4 H 0.69787 0.60223 0.00788 1.00000
  O1 O 0.32873 0.51625 0.16882 1.00000
  O2 O 0.67127 0.48375 0.83118 1.00000
  O3 O 0.45861 0.84317 0.27895 1.00000
  O4 O 0.54139 0.15683 0.72105 1.00000
  O5 O 0.84741 0.92322 0.61660 1.00000
  O6 O 0.15259 0.07678 0.38340 1.00000
  O7 O 0.77517 0.64469 0.40986 1.00000
  O8 O 0.22483 0.35531 0.59014 1.00000
  O9 O 0.72284 0.18507 0.43525 1.00000
  O10 O 0.27716 0.81493 0.56475 1.00000
  O11 O 0.01828 0.66648 0.72586 1.00000
  O12 O 0.98172 0.33352 0.27414 1.00000
  O13 O 0.27893 0.30097 0.89309 1.00000
  O14 O 0.72107 0.69903 0.10691 1.00000

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