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SmMg2V3S8

Alexandria ALEX

Alex-ID: agm005289635 · Space group: R-3m (#166)

Basic Information

Formula
SmMg2V3S8
Alex-ID
agm005289635
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.79
ų
Cell a
7.5110
Å
Cell b
7.5110
Å
Cell c
7.5110
Å
α angle
58.71
°
β angle
58.71
°
γ angle
58.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMg2V3S8
Sm
1.00 · 7.1%
Mg
2.00 · 14.3%
V
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-1.5362
eV/atom
Corrected total energy
-89.7954
eV
Raw total energy
-84.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
14.3404
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Sm2S3 V2S3 MgS

Computed at

2023-05-06 16:57:36.309875

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: agm005289635).

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 agm005289635
data_agm005289635
_cell_length_a     7.51097
_cell_length_b     7.51097
_cell_length_c     7.51097
_cell_angle_alpha  58.71061
_cell_angle_beta   58.71061
_cell_angle_gamma  58.71061
_cell_volume       290.79460
_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 0.50000 0.50000 1.00000
  Mg1 Mg 0.12691 0.12691 0.12691 1.00000
  Mg2 Mg 0.87309 0.87309 0.87309 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  S1 S 0.26167 0.26167 0.26167 1.00000
  S2 S 0.27602 0.75838 0.75838 1.00000
  S3 S 0.75838 0.75838 0.27602 1.00000
  S4 S 0.75838 0.27602 0.75838 1.00000
  S5 S 0.24162 0.24162 0.72398 1.00000
  S6 S 0.24162 0.72398 0.24162 1.00000
  S7 S 0.73833 0.73833 0.73833 1.00000
  S8 S 0.72398 0.24162 0.24162 1.00000
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