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MoAsF2

Alexandria ALEX

Alex-ID: agm005497050 · 空间群: I-42d (#122)

基础信息

化学式
MoAsF2
Alex-ID
agm005497050
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
157.25
ų
晶胞参数 a
6.1129
Å
晶胞参数 b
6.1129
Å
晶胞参数 c
6.1129
Å
α 角
99.98
°
β 角
99.98
°
γ 角
130.78
°

组成

元素组成(原子分数)
组成信息
化学式
MoAsF2
Mo
2.00 · 25.0%
As
2.00 · 25.0%
F
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.8727
eV/atom
形成能
-1.1078
eV/atom
校正后总能量
-45.5058
eV
原始总能量
-38.4438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3817
总磁矩
2.3386
μB

其他信息

原型 ID

ABC2_262_spg122

分解产物

MoAs2 As MoF3

计算时间

2023-03-18 22:42:34.595495

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: agm005497050).

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 agm005497050
data_agm005497050
_cell_length_a     6.11294
_cell_length_b     6.11294
_cell_length_c     6.11294
_cell_angle_alpha  99.98496
_cell_angle_beta   99.98496
_cell_angle_gamma  130.78488
_cell_volume       157.25104
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  F1 F 0.03148 0.37500 0.15648 1.00000
  F2 F 0.21852 0.87500 0.84352 1.00000
  F3 F 0.12500 0.96852 0.34352 1.00000
  F4 F 0.62500 0.78148 0.65648 1.00000
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