导航

HEAS Data Platform · 材料科学计算数据库

Mn6O5F7

Alexandria ALEX

Alex-ID: agm005284336 · 空间群: P1 (#1)

基础信息

化学式
Mn6O5F7
Alex-ID
agm005284336
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
215.11
ų
晶胞参数 a
5.7045
Å
晶胞参数 b
5.7957
Å
晶胞参数 c
7.1439
Å
α 角
74.26
°
β 角
74.08
°
γ 角
76.13
°

组成

元素组成(原子分数)
组成信息
化学式
Mn6O5F7
Mn
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

能量与稳定性

凸包上方能量
0.0563
eV/atom
形成能
-2.4304
eV/atom
校正后总能量
-133.5000
eV
原始总能量
-119.9034
eV

电子结构

间接带隙
0.2285
eV
直接带隙
0.2832
eV
费米能级态密度
1.7445
总磁矩
25.0000
μB

其他信息

原型 ID

A5B6C7_5_spg8

分解产物

MnO2 MnF2

计算时间

2023-05-07 17:58:29.991904

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: agm005284336).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005284336
data_agm005284336
_cell_length_a     5.70451
_cell_length_b     5.79566
_cell_length_c     7.14392
_cell_angle_alpha  74.26264
_cell_angle_beta   74.08429
_cell_angle_gamma  76.13358
_cell_volume       215.10638
_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 0.31203 0.33927 0.16797 1.00000
  Mn2 Mn 0.67002 0.62412 0.33112 1.00000
  Mn3 Mn 0.34811 0.35446 0.66994 1.00000
  Mn4 Mn 0.66819 0.66892 0.83704 1.00000
  Mn5 Mn 0.00604 0.01308 0.48959 1.00000
  Mn6 Mn 0.99211 0.00767 0.00361 1.00000
  O1 O 0.41999 0.43118 0.37596 1.00000
  O2 O 0.76063 0.75503 0.04256 1.00000
  O3 O 0.23450 0.24938 0.95539 1.00000
  O4 O 0.58801 0.55747 0.62831 1.00000
  O5 O 0.97558 0.32275 0.32406 1.00000
  F1 F 0.35946 0.95433 0.34042 1.00000
  F2 F 0.03081 0.67955 0.66807 1.00000
  F3 F 0.10750 0.13817 0.69071 1.00000
  F4 F 0.89413 0.85522 0.31214 1.00000
  F5 F 0.65270 0.02899 0.66407 1.00000
  F6 F 0.30641 0.71053 0.98775 1.00000
  F7 F 0.67378 0.30990 0.01130 1.00000
获取直接链接