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Sm4GaPS2

Alexandria ALEX

Alex-ID: agm004860137 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Sm4GaPS2
Alex-ID
agm004860137
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.21
ų
Cell a
4.0425
Å
Cell b
7.1465
Å
Cell c
7.1423
Å
α angle
71.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4GaPS2
Sm
4.00 · 50.0%
Ga
1.00 · 12.5%
P
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-1.7052
eV/atom
Corrected total energy
-49.2295
eV
Raw total energy
-47.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
2.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Sm4GaS3 Sm2PS SmGa

Computed at

2022-07-19 08:52:38.378922

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: agm004860137).

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 agm004860137
data_agm004860137
_cell_length_a     4.04245
_cell_length_b     7.14650
_cell_length_c     7.14234
_cell_angle_alpha  71.09455
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       195.20689
_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
  Sm1 Sm 0.00000 0.75563 0.74224 1.00000
  Sm2 Sm 1.00000 0.24437 0.25775 1.00000
  Sm3 Sm 0.50000 0.74665 0.25553 1.00000
  Sm4 Sm 0.50000 0.25335 0.74447 1.00000
  Ga1 Ga 0.50000 0.50000 1.00000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
  S1 S 0.00000 0.00000 1.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
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