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Sm3Mg2VS8

Alexandria ALEX

Alex-ID: agm005261029 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Mg2VS8
Alex-ID
agm005261029
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
341.99
ų
Cell a
7.7915
Å
Cell b
7.7915
Å
Cell c
7.7915
Å
α angle
61.00
°
β angle
61.00
°
γ angle
61.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg2VS8
Sm
3.00 · 21.4%
Mg
2.00 · 14.3%
V
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-1.9493
eV/atom
Corrected total energy
-86.7887
eV
Raw total energy
-81.4811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7582
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Sm2S3 V2S3 MgS

Computed at

2023-05-06 16:59:08.514099

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: agm005261029).

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 agm005261029
data_agm005261029
_cell_length_a     7.79148
_cell_length_b     7.79148
_cell_length_c     7.79148
_cell_angle_alpha  60.99903
_cell_angle_beta   60.99903
_cell_angle_gamma  60.99903
_cell_volume       341.98733
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.87498 0.87498 0.87498 1.00000
  Mg2 Mg 0.12502 0.12502 0.12502 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  S1 S 0.72959 0.26773 0.72959 1.00000
  S2 S 0.27041 0.27041 0.73227 1.00000
  S3 S 0.25294 0.25294 0.25294 1.00000
  S4 S 0.73227 0.27041 0.27041 1.00000
  S5 S 0.74706 0.74706 0.74706 1.00000
  S6 S 0.26773 0.72959 0.72959 1.00000
  S7 S 0.27041 0.73227 0.27041 1.00000
  S8 S 0.72959 0.72959 0.26773 1.00000
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