CsMnH5(SO5)2

Alexandria ALEX

Alex-ID: agm005271128 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CsMnH5(SO5)2

Alex-ID

agm005271128

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

248.99

Å³

晶胞参数 a

4.9691

晶胞参数 b

5.9692

晶胞参数 c

8.7494

α 角

104.21

β 角

95.82

γ 角

94.20

组成

元素组成（原子分数）

组成信息

化学式

CsMnH5(SO5)2

1.00 · 5.3%

5.00 · 26.3%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0097

eV/atom

形成能

-1.8831

eV/atom

校正后总能量

-119.8412

原始总能量

-109.8105

电子结构

间接带隙

4.4303

直接带隙

4.4774

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

ABC2D5E10_4_spg1

分解产物

MnH2SO5 H2O CsHSO4

计算时间

2023-05-07 20:58:17.092776

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: agm005271128).

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 agm005271128
data_agm005271128
_cell_length_a     4.96907
_cell_length_b     5.96924
_cell_length_c     8.74940
_cell_angle_alpha  104.20535
_cell_angle_beta   95.82202
_cell_angle_gamma  94.19925
_cell_volume       248.98910
_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 0.99964 0.00757 0.49739 1.00000
  Mn1 Mn 0.00601 0.00623 0.00531 1.00000
  H1 H 0.69638 0.31489 0.86542 1.00000
  H2 H 0.29095 0.67027 0.13562 1.00000
  H3 H 0.00477 0.35602 0.84206 1.00000
  H4 H 0.98196 0.64940 0.16251 1.00000
  H5 H 0.49444 0.52509 0.51338 1.00000
  S1 S 0.43361 0.68732 0.76711 1.00000
  S2 S 0.57255 0.31815 0.23821 1.00000
  O1 O 0.26969 0.88215 0.81726 1.00000
  O2 O 0.74228 0.12479 0.18556 1.00000
  O3 O 0.29682 0.45800 0.76089 1.00000
  O4 O 0.71318 0.54803 0.24422 1.00000
  O5 O 0.70168 0.72424 0.86369 1.00000
  O6 O 0.31491 0.28240 0.12815 1.00000
  O7 O 0.47985 0.69271 0.59325 1.00000
  O8 O 0.51001 0.31265 0.40298 1.00000
  O9 O 0.86364 0.23879 0.85538 1.00000
  O10 O 0.13061 0.75627 0.14262 1.00000

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