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MgAl2SnAs4

Alexandria ALEX

Alex-ID: agm033740180 · Space group: I-42m (#121)

Basic Information

Formula
MgAl2SnAs4
Alex-ID
agm033740180
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
206.91
ų
Cell a
7.2511
Å
Cell b
7.2511
Å
Cell c
7.2511
Å
α angle
131.91
°
β angle
131.91
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2SnAs4
Mg
1.00 · 12.5%
Al
2.00 · 25.0%
Sn
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-34.8132
eV
Raw total energy
-34.8132
eV

Electronic Structure

Indirect band gap
0.9561
eV
Direct band gap
0.9561
eV
DOS at Fermi level
-0.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

MgSnAs2 AlAs

Computed at

2024-12-05 10:59:07

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: agm033740180).

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 agm033740180
data_agm033740180
_cell_length_a     7.25107
_cell_length_b     7.25107
_cell_length_c     7.25107
_cell_angle_alpha  131.91114
_cell_angle_beta   131.91114
_cell_angle_gamma  70.36941
_cell_volume       206.91171
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.11873 0.61306 0.00000 1.00000
  As2 As 0.88127 0.88127 0.49434 1.00000
  As3 As 0.38694 0.38694 0.50566 1.00000
  As4 As 0.61306 0.11873 0.00000 1.00000
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