MgFe8(OF)8

Alexandria ALEX

Alex-ID: agm005245147 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

MgFe8(OF)8

Alex-ID

agm005245147

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

314.46

Å³

晶胞参数 a

5.0812

晶胞参数 b

5.3145

晶胞参数 c

11.6491

α 角

89.54

β 角

89.66

γ 角

88.55

组成

元素组成（原子分数）

组成信息

化学式

MgFe8(OF)8

1.00 · 4.0%

8.00 · 32.0%

能量与稳定性

凸包上方能量

0.1799

eV/atom

形成能

-2.2139

eV/atom

校正后总能量

-175.6728

原始总能量

-148.1905

电子结构

间接带隙

0.6329

直接带隙

0.6583

费米能级态密度

-0.1574

总磁矩

36.0105

μB

其他信息

原型 ID

AB8C8D8_7_spg1

分解产物

FeOF MgF2 Fe2O3 FeF2

计算时间

2023-05-10 13:35:02.308776

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: agm005245147).

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 agm005245147
data_agm005245147
_cell_length_a     5.08124
_cell_length_b     5.31454
_cell_length_c     11.64913
_cell_angle_alpha  89.53526
_cell_angle_beta   89.66209
_cell_angle_gamma  88.54889
_cell_volume       314.46224
_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
  Mg1 Mg 0.51473 0.96837 0.74054 1.00000
  Fe1 Fe 0.06580 0.93111 0.99824 1.00000
  Fe2 Fe 0.94400 0.05697 0.24756 1.00000
  Fe3 Fe 0.06352 0.94063 0.49893 1.00000
  Fe4 Fe 0.00436 0.20022 0.75101 1.00000
  Fe5 Fe 0.58014 0.58499 0.12997 1.00000
  Fe6 Fe 0.46616 0.46951 0.61272 1.00000
  Fe7 Fe 0.45007 0.43475 0.88913 1.00000
  Fe8 Fe 0.42170 0.42216 0.36591 1.00000
  O1 O 0.16431 0.16279 0.36784 1.00000
  O2 O 0.23669 0.11741 0.62404 1.00000
  O3 O 0.25257 0.13542 0.88189 1.00000
  O4 O 0.67671 0.33993 0.24344 1.00000
  O5 O 0.65147 0.32873 0.75340 1.00000
  O6 O 0.31735 0.65548 0.00673 1.00000
  O7 O 0.27966 0.64472 0.48644 1.00000
  O8 O 0.81442 0.85924 0.12186 1.00000
  F1 F 0.19490 0.15223 0.12228 1.00000
  F2 F 0.74206 0.37299 0.99785 1.00000
  F3 F 0.67855 0.29307 0.48143 1.00000
  F4 F 0.30599 0.68071 0.24608 1.00000
  F5 F 0.29409 0.67274 0.76620 1.00000
  F6 F 0.81446 0.83604 0.37122 1.00000
  F7 F 0.76594 0.83302 0.61931 1.00000
  F8 F 0.80035 0.87897 0.86868 1.00000

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