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Cs2FeP2(H3O4)2

Alexandria ALEX

Alex-ID: agm006294708 · 空间群: C2/m (#12)

基础信息

化学式
Cs2FeP2(H3O4)2
Alex-ID
agm006294708
元素数
5
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
282.25
ų
晶胞参数 a
7.5624
Å
晶胞参数 b
7.5624
Å
晶胞参数 c
8.0429
Å
α 角
68.87
°
β 角
68.87
°
γ 角
41.69
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2FeP2(H3O4)2
Cs
2.00 · 10.5%
Fe
1.00 · 5.3%
P
2.00 · 10.5%
H
6.00 · 31.6%
O
8.00 · 42.1%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
-1.8731
eV/atom
校正后总能量
-115.6876
eV
原始总能量
-107.3363
eV

电子结构

间接带隙
3.7798
eV
直接带隙
3.7798
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C2D6E8_0_spg12

分解产物

CsFeP(H6O5)2 Fe2P CsP(HO2)2 Cs2PH5O6 H2O

计算时间

2024-05-04 03:43:42.595075

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: agm006294708).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006294708
data_agm006294708
_cell_length_a     7.56243
_cell_length_b     7.56243
_cell_length_c     8.04289
_cell_angle_alpha  68.86942
_cell_angle_beta   68.86942
_cell_angle_gamma  41.68890
_cell_volume       282.24674
_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 0.83682 0.83682 0.76541 1.00000
  Cs2 Cs 0.16318 0.16318 0.23459 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  P1 P 0.86581 0.86581 0.21598 1.00000
  P2 P 0.13419 0.13419 0.78402 1.00000
  H1 H 0.75960 0.75960 0.33395 1.00000
  H2 H 0.24040 0.24040 0.66605 1.00000
  H3 H 0.31568 0.61575 0.32978 1.00000
  H4 H 0.61575 0.31568 0.32978 1.00000
  H5 H 0.68432 0.38425 0.67022 1.00000
  H6 H 0.38425 0.68432 0.67022 1.00000
  O1 O 0.92572 0.92572 0.34047 1.00000
  O2 O 0.07428 0.07428 0.65953 1.00000
  O3 O 0.50735 0.50735 0.27806 1.00000
  O4 O 0.49265 0.49265 0.72194 1.00000
  O5 O 0.64176 0.11565 0.10273 1.00000
  O6 O 0.11565 0.64176 0.10273 1.00000
  O7 O 0.35824 0.88435 0.89727 1.00000
  O8 O 0.88435 0.35824 0.89727 1.00000
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