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Pm4GaS3

Alexandria ALEX

Alex-ID: agm047288462 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm4GaS3
Alex-ID
agm047288462
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.89
ų
Cell a
7.1068
Å
Cell b
7.1068
Å
Cell c
7.1068
Å
α angle
131.90
°
β angle
131.90
°
γ angle
70.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4GaS3
Pm
4.00 · 50.0%
Ga
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9513
eV/atom
Corrected total energy
-50.0247
eV
Raw total energy
-48.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

Pm4GaS3

Computed at

2025-01-21 23:57:19

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: agm047288462).

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 agm047288462
data_agm047288462
_cell_length_a     7.10676
_cell_length_b     7.10676
_cell_length_c     7.10676
_cell_angle_alpha  131.89518
_cell_angle_beta   131.89518
_cell_angle_gamma  70.39462
_cell_volume       194.89374
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.25413 0.25413 0.00000 1.00000
  Pm4 Pm 0.74587 0.74587 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
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