Mn2OF3

Alexandria ALEX

Alex-ID: agm005244349 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mn2OF3

Alex-ID

agm005244349

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

370.81

Å³

晶胞参数 a

4.7931

晶胞参数 b

5.6875

晶胞参数 c

13.8361

α 角

79.50

β 角

89.11

γ 角

89.48

组成

元素组成（原子分数）

组成信息

化学式

Mn2OF3

10.00 · 33.3%

5.00 · 16.7%

15.00 · 50.0%

能量与稳定性

凸包上方能量

0.1162

eV/atom

形成能

-2.5692

eV/atom

校正后总能量

-214.8718

原始总能量

-194.5519

电子结构

间接带隙

0.2095

直接带隙

0.2483

费米能级态密度

2.2426

总磁矩

-43.0000

μB

其他信息

原型 ID

AB2C3_5825_spg1

分解产物

MnO2 MnF2

计算时间

2024-10-09 11:53:21

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: agm005244349).

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 agm005244349
data_agm005244349
_cell_length_a     4.79307
_cell_length_b     5.68747
_cell_length_c     13.83606
_cell_angle_alpha  79.50426
_cell_angle_beta   89.11244
_cell_angle_gamma  89.47582
_cell_volume       370.81448
_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 0.50451 0.49872 0.99951 1.00000
  Mn2 Mn 0.48048 0.69278 0.40165 1.00000
  Mn3 Mn 0.54806 0.28840 0.58972 1.00000
  Mn4 Mn 0.45253 0.10131 0.21610 1.00000
  Mn5 Mn 0.53163 0.90734 0.79039 1.00000
  Mn6 Mn 0.95246 0.59586 0.18610 1.00000
  Mn7 Mn 0.99177 0.19627 0.40077 1.00000
  Mn8 Mn 0.05206 0.40277 0.81208 1.00000
  Mn9 Mn 0.99114 0.80755 0.60169 1.00000
  Mn10 Mn 0.00128 0.00126 0.00049 1.00000
  O1 O 0.79315 0.70077 0.04824 1.00000
  O2 O 0.70303 0.38752 0.45555 1.00000
  O3 O 0.71383 0.98023 0.65449 1.00000
  O4 O 0.26904 0.00359 0.35218 1.00000
  O5 O 0.21395 0.29832 0.95024 1.00000
  F1 F 0.82289 0.07716 0.86404 1.00000
  F2 F 0.80670 0.26196 0.26727 1.00000
  F3 F 0.82497 0.48769 0.66590 1.00000
  F4 F 0.79579 0.89042 0.46266 1.00000
  F5 F 0.70226 0.19011 0.07080 1.00000
  F6 F 0.66966 0.76826 0.26379 1.00000
  F7 F 0.69197 0.56711 0.85898 1.00000
  F8 F 0.31240 0.43701 0.13987 1.00000
  F9 F 0.30358 0.81202 0.93058 1.00000
  F10 F 0.33323 0.23850 0.72722 1.00000
  F11 F 0.29833 0.62038 0.54558 1.00000
  F12 F 0.17987 0.12538 0.53513 1.00000
  F13 F 0.18060 0.49897 0.33623 1.00000
  F14 F 0.18146 0.92444 0.13553 1.00000
  F15 F 0.19739 0.73791 0.73722 1.00000

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