Navigation

HEAS Data Platform · Materials Science Database

Mg2As

Alexandria ALEX

Alex-ID: agm005503794 · Space group: P-62m (#189)

Basic Information

Formula
Mg2As
Alex-ID
agm005503794
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
188.56
ų
Cell a
7.1776
Å
Cell b
7.1776
Å
Cell c
4.2262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2As
Mg
6.00 · 66.7%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-26.6954
eV
Raw total energy
-26.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3941
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Mg3As2 Mg

Computed at

2023-03-19 13:28:34.958438

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: agm005503794).

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 agm005503794
data_agm005503794
_cell_length_a     7.17763
_cell_length_b     7.17763
_cell_length_c     4.22625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.55915
_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 0.25893 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.25893 0.00000 1.00000
  Mg3 Mg 0.74107 0.74107 0.00000 1.00000
  Mg4 Mg 0.58743 0.00000 0.50000 1.00000
  Mg5 Mg 0.00000 0.58743 0.50000 1.00000
  Mg6 Mg 0.41257 0.41257 0.50000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.66667 0.33333 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
Get direct link