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MgGa2SiAs4

Alexandria ALEX

Alex-ID: agm004872385 · Space group: I-42m (#121)

Basic Information

Formula
MgGa2SiAs4
Alex-ID
agm004872385
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.69
ų
Cell a
5.8381
Å
Cell b
5.8381
Å
Cell c
6.9769
Å
α angle
114.74
°
β angle
114.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGa2SiAs4
Mg
1.00 · 12.5%
Ga
2.00 · 25.0%
Si
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-34.2638
eV
Raw total energy
-34.2638
eV

Electronic Structure

Indirect band gap
0.5929
eV
Direct band gap
0.5929
eV
DOS at Fermi level
-0.0238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

MgSiAs2 GaAs

Computed at

2022-07-17 04:16:06.422572

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: agm004872385).

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 agm004872385
data_agm004872385
_cell_length_a     5.83810
_cell_length_b     5.83810
_cell_length_c     6.97694
_cell_angle_alpha  114.73737
_cell_angle_beta   114.73737
_cell_angle_gamma  90.00090
_cell_volume       191.68579
_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 0.00015 0.00015 0.00028 1.00000
  Ga1 Ga 0.75003 0.25003 0.50005 1.00000
  Ga2 Ga 0.25003 0.75003 0.50005 1.00000
  Si1 Si 0.49998 0.49998 0.99995 1.00000
  As1 As 0.60996 0.60996 0.75117 1.00000
  As2 As 0.39019 0.85876 0.24895 1.00000
  As3 As 0.85876 0.39019 0.24895 1.00000
  As4 As 0.14120 0.14120 0.75117 1.00000
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