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Mg2As

Alexandria ALEX

Alex-ID: agm005482013 · Space group: Imma (#74)

Basic Information

Formula
Mg2As
Alex-ID
agm005482013
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
134.18
ų
Cell a
12.2027
Å
Cell b
12.2027
Å
Cell c
12.2027
Å
α angle
165.66
°
β angle
162.65
°
γ angle
22.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2As
Mg
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3805
eV/atom
Formation energy
-0.1473
eV/atom
Corrected total energy
-16.5615
eV
Raw total energy
-16.5615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
2.2253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

Mg3As2 Mg

Computed at

2023-03-21 11:03:29.506223

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005482013).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005482013
data_agm005482013
_cell_length_a     12.20269
_cell_length_b     12.20269
_cell_length_c     12.20269
_cell_angle_alpha  165.66173
_cell_angle_beta   162.64797
_cell_angle_gamma  22.58051
_cell_volume       134.17960
_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 0.69566 0.94566 0.75000 1.00000
  Mg2 Mg 0.30434 0.05434 0.25000 1.00000
  Mg3 Mg 0.55747 0.80747 0.75000 1.00000
  Mg4 Mg 0.44253 0.19253 0.25000 1.00000
  As1 As 0.12451 0.37451 0.75000 1.00000
  As2 As 0.87549 0.62549 0.25000 1.00000
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