Navigation

HEAS Data Platform · Materials Science Database

PmMgGaS4

Alexandria ALEX

Alex-ID: agm005063014 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PmMgGaS4
Alex-ID
agm005063014
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
320.50
ų
Cell a
7.7156
Å
Cell b
7.6716
Å
Cell c
7.6716
Å
α angle
60.14
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMgGaS4
Pm
2.00 · 14.3%
Mg
2.00 · 14.3%
Ga
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-1.6614
eV/atom
Corrected total energy
-75.0289
eV
Raw total energy
-69.7212
eV

Electronic Structure

Indirect band gap
0.2361
eV
Direct band gap
0.2361
eV
DOS at Fermi level
0.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Mg(GaS2)2 Pm3GaS6 MgS

Computed at

2022-07-15 13:06:55.222098

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: agm005063014).

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 agm005063014
data_agm005063014
_cell_length_a     7.71563
_cell_length_b     7.67155
_cell_length_c     7.67155
_cell_angle_alpha  60.14007
_cell_angle_beta   59.80974
_cell_angle_gamma  59.80974
_cell_volume       320.49630
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.62825 0.62175 0.12175 1.00000
  Ga2 Ga 0.37175 0.37825 0.87825 1.00000
  S1 S 0.74213 0.76790 0.74784 1.00000
  S2 S 0.25787 0.75216 0.73210 1.00000
  S3 S 0.74213 0.24784 0.26790 1.00000
  S4 S 0.25787 0.23210 0.25216 1.00000
  S5 S 0.25456 0.75449 0.25449 1.00000
  S6 S 0.73646 0.75449 0.25449 1.00000
  S7 S 0.26354 0.24551 0.74551 1.00000
  S8 S 0.74544 0.24551 0.74551 1.00000
Get direct link