MnPH4O5F

Alexandria ALEX

Alex-ID: agm005229807 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MnPH4O5F

Alex-ID

agm005229807

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

246.16

Å³

晶胞参数 a

5.5844

晶胞参数 b

5.6098

晶胞参数 c

8.5306

α 角

84.32

β 角

75.44

γ 角

72.17

组成

元素组成（原子分数）

组成信息

化学式

MnPH4O5F

2.00 · 8.3%

8.00 · 33.3%

10.00 · 41.7%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0237

eV/atom

形成能

-2.0277

eV/atom

校正后总能量

-156.1655

原始总能量

-145.7809

电子结构

间接带隙

3.8458

直接带隙

3.9728

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD4E5_22_spg2

分解产物

MnP2(H4O5)2 MnF2

计算时间

2023-05-09 14:28:29.163211

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: agm005229807).

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 agm005229807
data_agm005229807
_cell_length_a     5.58441
_cell_length_b     5.60983
_cell_length_c     8.53065
_cell_angle_alpha  84.32195
_cell_angle_beta   75.44114
_cell_angle_gamma  72.16651
_cell_volume       246.16449
_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 0.46789 0.68608 0.82479 1.00000
  Mn2 Mn 0.53211 0.31392 0.17521 1.00000
  P1 P 0.86305 0.07654 0.81118 1.00000
  P2 P 0.13695 0.92346 0.18882 1.00000
  H1 H 0.68568 0.61288 0.46477 1.00000
  H2 H 0.31432 0.38712 0.53523 1.00000
  H3 H 0.73195 0.84396 0.52771 1.00000
  H4 H 0.26805 0.15604 0.47229 1.00000
  H5 H 0.04575 0.60052 0.78186 1.00000
  H6 H 0.95425 0.39948 0.21814 1.00000
  H7 H 0.21488 0.31574 0.79236 1.00000
  H8 H 0.78512 0.68426 0.20764 1.00000
  O1 O 0.68514 0.30838 0.90619 1.00000
  O2 O 0.31486 0.69162 0.09381 1.00000
  O3 O 0.77132 0.84353 0.84273 1.00000
  O4 O 0.22868 0.15647 0.15727 1.00000
  O5 O 0.14816 0.02618 0.80982 1.00000
  O6 O 0.85184 0.97382 0.19018 1.00000
  O7 O 0.64238 0.71651 0.56113 1.00000
  O8 O 0.35762 0.28349 0.43887 1.00000
  O9 O 0.22582 0.48512 0.74920 1.00000
  O10 O 0.77418 0.51488 0.25080 1.00000
  F1 F 0.84544 0.16035 0.62668 1.00000
  F2 F 0.15456 0.83965 0.37332 1.00000

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