CsK2Cr3P4ClO14

Alexandria ALEX

Alex-ID: agm010331111 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsK2Cr3P4ClO14

Alex-ID

agm010331111

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

395.70

Å³

晶胞参数 a

5.4271

晶胞参数 b

7.6967

晶胞参数 c

9.9090

α 角

100.37

β 角

103.28

γ 角

90.55

组成

元素组成（原子分数）

组成信息

化学式

CsK2Cr3P4ClO14

1.00 · 4.0%

2.00 · 8.0%

3.00 · 12.0%

4.00 · 16.0%

1.00 · 4.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5624

eV/atom

校正后总能量

-188.2995

原始总能量

-172.4285

电子结构

间接带隙

1.7467

直接带隙

1.7529

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

ABC2D3E4F14_2_spg2

分解产物

CsK2Cr3P4ClO14

计算时间

2024-11-08 07:10:33.680751

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: agm010331111).

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 agm010331111
data_agm010331111
_cell_length_a     5.42713
_cell_length_b     7.69670
_cell_length_c     9.90898
_cell_angle_alpha  100.36720
_cell_angle_beta   103.27844
_cell_angle_gamma  90.54932
_cell_volume       395.70457
_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 0.50000 0.00000 1.00000
  K1 K 0.88080 0.91757 0.67618 1.00000
  K2 K 0.11920 0.08243 0.32382 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.13855 0.59765 0.38887 1.00000
  Cr3 Cr 0.86145 0.40235 0.61113 1.00000
  P1 P 0.38909 0.21926 0.70602 1.00000
  P2 P 0.61091 0.78074 0.29398 1.00000
  P3 P 0.41545 0.60221 0.74871 1.00000
  P4 P 0.58455 0.39779 0.25129 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.41593 0.41585 0.80926 1.00000
  O2 O 0.58407 0.58415 0.19074 1.00000
  O3 O 0.12267 0.20689 0.60712 1.00000
  O4 O 0.87733 0.79311 0.39288 1.00000
  O5 O 0.41824 0.08657 0.80331 1.00000
  O6 O 0.58176 0.91343 0.19669 1.00000
  O7 O 0.59962 0.21573 0.62526 1.00000
  O8 O 0.40038 0.78427 0.37474 1.00000
  O9 O 0.16335 0.59185 0.63455 1.00000
  O10 O 0.83665 0.40815 0.36545 1.00000
  O11 O 0.64711 0.60349 0.68441 1.00000
  O12 O 0.35289 0.39651 0.31559 1.00000
  O13 O 0.42869 0.74079 0.87920 1.00000
  O14 O 0.57131 0.25921 0.12080 1.00000

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