MnP2HO8

Alexandria ALEX

Alex-ID: agm005248986 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

MnP2HO8

Alex-ID

agm005248986

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

382.42

Å³

晶胞参数 a

4.5616

晶胞参数 b

8.0230

晶胞参数 c

14.2101

α 角

47.34

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

MnP2HO8

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.2833

eV/atom

形成能

-1.8962

eV/atom

校正后总能量

-171.2983

原始总能量

-156.7000

电子结构

间接带隙

0.6511

直接带隙

0.6511

费米能级态密度

-0.2786

总磁矩

4.0000

μB

其他信息

原型 ID

ABC2D8_1030_spg14

分解产物

MnP2HO7 Mn(PO3)3 MnO8 PH3O4

计算时间

2023-05-09 19:47:47.094248

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: agm005248986).

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 agm005248986
data_agm005248986
_cell_length_a     4.56158
_cell_length_b     8.02301
_cell_length_c     14.21010
_cell_angle_alpha  47.33672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.42267
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  P1 P 0.52503 0.14632 0.22304 1.00000
  P2 P 0.47497 0.85368 0.77696 1.00000
  P3 P 0.02503 0.85368 0.27696 1.00000
  P4 P 0.97497 0.14632 0.72304 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.29437 0.15765 0.97229 1.00000
  O2 O 0.70563 0.84235 0.02771 1.00000
  O3 O 0.79437 0.84235 0.52771 1.00000
  O4 O 0.20563 0.15765 0.47229 1.00000
  O5 O 0.63195 0.33735 0.08927 1.00000
  O6 O 0.36805 0.66265 0.91073 1.00000
  O7 O 0.13195 0.66265 0.41073 1.00000
  O8 O 0.86805 0.33735 0.58927 1.00000
  O9 O 0.69649 0.91931 0.28116 1.00000
  O10 O 0.30351 0.08069 0.71884 1.00000
  O11 O 0.19649 0.08069 0.21884 1.00000
  O12 O 0.80351 0.91931 0.78116 1.00000
  O13 O 0.96547 0.18395 0.81312 1.00000
  O14 O 0.03453 0.81605 0.18688 1.00000
  O15 O 0.46547 0.81605 0.68688 1.00000
  O16 O 0.53453 0.18395 0.31312 1.00000

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