CsK2Mn3P4BrO14

Alexandria ALEX

Alex-ID: agm010318088 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsK2Mn3P4BrO14

Alex-ID

agm010318088

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

407.48

Å³

晶胞参数 a

5.4880

晶胞参数 b

7.7749

晶胞参数 c

9.9904

α 角

100.28

β 角

103.42

γ 角

90.32

组成

元素组成（原子分数）

组成信息

化学式

CsK2Mn3P4BrO14

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

0.0003

eV/atom

形成能

-2.5585

eV/atom

校正后总能量

-187.2582

原始总能量

-172.3835

电子结构

间接带隙

3.3588

直接带隙

3.7340

费米能级态密度

0.0000

总磁矩

15.0000

μB

其他信息

原型 ID

ABC2D3E4F14_2_spg2

分解产物

CsK2Mn3P4BrO14

计算时间

2024-07-24 14:07:09.974163

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: agm010318088).

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 agm010318088
data_agm010318088
_cell_length_a     5.48798
_cell_length_b     7.77489
_cell_length_c     9.99041
_cell_angle_alpha  100.28489
_cell_angle_beta   103.42235
_cell_angle_gamma  90.31659
_cell_volume       407.47813
_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 0.83965 0.91602 0.66125 1.00000
  K2 K 0.16035 0.08398 0.33875 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.17454 0.60750 0.41756 1.00000
  Mn3 Mn 0.82546 0.39250 0.58244 1.00000
  P1 P 0.36852 0.21678 0.70150 1.00000
  P2 P 0.63148 0.78322 0.29850 1.00000
  P3 P 0.42004 0.59765 0.74861 1.00000
  P4 P 0.57996 0.40235 0.25139 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  O1 O 0.40862 0.41169 0.80423 1.00000
  O2 O 0.59138 0.58831 0.19577 1.00000
  O3 O 0.09176 0.20337 0.62014 1.00000
  O4 O 0.90824 0.79663 0.37986 1.00000
  O5 O 0.42854 0.08638 0.79882 1.00000
  O6 O 0.57146 0.91362 0.20118 1.00000
  O7 O 0.54629 0.21420 0.60293 1.00000
  O8 O 0.45371 0.78580 0.39707 1.00000
  O9 O 0.17903 0.59158 0.62838 1.00000
  O10 O 0.82097 0.40842 0.37162 1.00000
  O11 O 0.65820 0.59816 0.69227 1.00000
  O12 O 0.34180 0.40184 0.30773 1.00000
  O13 O 0.42433 0.73374 0.87715 1.00000
  O14 O 0.57567 0.26626 0.12285 1.00000

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