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Mg4MoF12

Alexandria ALEX

Alex-ID: agm099632518 · 空间群: P1 (#1)

基础信息

化学式
Mg4MoF12
Alex-ID
agm099632518
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
250.45
ų
晶胞参数 a
3.9643
Å
晶胞参数 b
7.3363
Å
晶胞参数 c
8.7525
Å
α 角
89.65
°
β 角
99.70
°
γ 角
93.48
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4MoF12
Mg
4.00 · 23.5%
Mo
1.00 · 5.9%
F
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
-3.4501
eV/atom
校正后总能量
-92.9078
eV
原始总能量
-89.3768
eV

电子结构

间接带隙
3.3219
eV
直接带隙
3.3624
eV
费米能级态密度
0.0000
总磁矩
2.0000
μB

其他信息

原型 ID

AB4C12_1088_spg1

分解产物

MgMoF6 MgF2

计算时间

2025-04-14 21:21:56

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: agm099632518).

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 agm099632518
data_agm099632518
_cell_length_a     3.96429
_cell_length_b     7.33629
_cell_length_c     8.75250
_cell_angle_alpha  89.65304
_cell_angle_beta   99.70181
_cell_angle_gamma  93.47889
_cell_volume       250.44508
_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 0.55576 0.06492 0.03676 1.00000
  Mg2 Mg 0.40771 0.07730 0.60598 1.00000
  Mg3 Mg 0.10658 0.39660 0.02607 1.00000
  Mg4 Mg 0.92959 0.41020 0.60475 1.00000
  Mo1 Mo 0.50331 0.75982 0.29949 1.00000
  F1 F 0.55994 0.03548 0.27692 1.00000
  F2 F 0.47567 0.03587 0.81836 1.00000
  F3 F 0.26524 0.50884 0.23251 1.00000
  F4 F 0.02570 0.47540 0.81646 1.00000
  F5 F 0.45316 0.78681 0.06659 1.00000
  F6 F 0.42526 0.83557 0.51689 1.00000
  F7 F 0.60516 0.34797 0.03787 1.00000
  F8 F 0.41621 0.35295 0.58659 1.00000
  F9 F 0.00154 0.81467 0.25806 1.00000
  F10 F 0.80067 0.58883 0.44271 1.00000
  F11 F 0.06483 0.12405 0.04392 1.00000
  F12 F 0.90367 0.13472 0.58006 1.00000
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