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MgAs2

Alexandria ALEX

Alex-ID: agm005482018 · 空间群: I4/mcm (#140)

基础信息

化学式
MgAs2
Alex-ID
agm005482018
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
122.24
ų
晶胞参数 a
5.4178
Å
晶胞参数 b
5.4178
Å
晶胞参数 c
5.4178
Å
α 角
108.22
°
β 角
108.22
°
γ 角
112.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgAs2
Mg
2.00 · 33.3%
As
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2956
eV/atom
形成能
-0.0709
eV/atom
校正后总能量
-22.2129
eV
原始总能量
-22.2129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0366
eV
费米能级态密度
3.1082
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_171_spg140

分解产物

MgAs4 Mg3As2

计算时间

2023-03-21 11:42:03.107003

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: agm005482018).

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 agm005482018
data_agm005482018
_cell_length_a     5.41781
_cell_length_b     5.41781
_cell_length_c     5.41781
_cell_angle_alpha  108.22141
_cell_angle_beta   108.22141
_cell_angle_gamma  112.00084
_cell_volume       122.23913
_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 0.75000 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  As1 As 0.13381 0.36619 0.50000 1.00000
  As2 As 0.86619 0.63381 0.50000 1.00000
  As3 As 0.63381 0.13381 0.76762 1.00000
  As4 As 0.36619 0.86619 0.23238 1.00000
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