CsSnPCO7

Alexandria ALEX

Alex-ID: agm011363250 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

CsSnPCO7

Alex-ID

agm011363250

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

358.58

Å³

晶胞参数 a

6.5748

晶胞参数 b

5.2716

晶胞参数 c

10.4961

α 角

80.29

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsSnPCO7

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3109

eV/atom

校正后总能量

-159.2413

原始总能量

-149.4093

电子结构

间接带隙

2.9284

直接带隙

2.9284

费米能级态密度

0.0000

总磁矩

0.1357

μB

其他信息

原型 ID

ABCDE7_30_spg11

分解产物

CsSnPCO7

计算时间

2024-05-27 01:24:50.065123

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: agm011363250).

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 agm011363250
data_agm011363250
_cell_length_a     6.57483
_cell_length_b     5.27161
_cell_length_c     10.49605
_cell_angle_alpha  80.28740
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.57792
_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 0.78791 0.39147 0.15171 1.00000
  Cs2 Cs 0.28791 0.60853 0.84829 1.00000
  Sn1 Sn 0.27349 0.77835 0.35505 1.00000
  Sn2 Sn 0.77349 0.22165 0.64495 1.00000
  P1 P 0.77292 0.79878 0.44004 1.00000
  P2 P 0.27292 0.20122 0.55996 1.00000
  C1 C 0.26798 0.96968 0.11596 1.00000
  C2 C 0.76798 0.03032 0.88404 1.00000
  O1 O 0.76298 0.93484 0.00037 1.00000
  O2 O 0.26998 0.71532 0.16104 1.00000
  O3 O 0.27092 0.10976 0.21196 1.00000
  O4 O 0.58862 0.76601 0.35289 1.00000
  O5 O 0.95772 0.76588 0.35343 1.00000
  O6 O 0.27247 0.39550 0.43252 1.00000
  O7 O 0.77289 0.07538 0.47448 1.00000
  O8 O 0.27289 0.92462 0.52552 1.00000
  O9 O 0.77247 0.60450 0.56748 1.00000
  O10 O 0.45772 0.23412 0.64657 1.00000
  O11 O 0.08862 0.23399 0.64711 1.00000
  O12 O 0.77092 0.89024 0.78804 1.00000
  O13 O 0.76998 0.28468 0.83896 1.00000
  O14 O 0.26298 0.06516 0.99963 1.00000

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