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LaMgS3

Alexandria ALEX

Alex-ID: agm005268450 · Space group: R-3 (#148)

Basic Information

Formula
LaMgS3
Alex-ID
agm005268450
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
247.74
ų
Cell a
7.0442
Å
Cell b
7.0442
Å
Cell c
7.0442
Å
α angle
60.10
°
β angle
60.10
°
γ angle
60.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgS3
La
2.00 · 20.0%
Mg
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3460
eV/atom
Formation energy
-1.7480
eV/atom
Corrected total energy
-55.2888
eV
Raw total energy
-51.3080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1238
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC3_1410_spg148

Decomposition

LaS2 MgS

Computed at

2023-05-14 04:38:47.554748

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: agm005268450).

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 agm005268450
data_agm005268450
_cell_length_a     7.04425
_cell_length_b     7.04425
_cell_length_c     7.04425
_cell_angle_alpha  60.10195
_cell_angle_beta   60.10195
_cell_angle_gamma  60.10195
_cell_volume       247.73689
_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
  La1 La 0.36212 0.36212 0.36212 1.00000
  La2 La 0.63788 0.63788 0.63788 1.00000
  Mg1 Mg 0.15152 0.15152 0.15152 1.00000
  Mg2 Mg 0.84848 0.84848 0.84848 1.00000
  S1 S 0.96791 0.56286 0.21086 1.00000
  S2 S 0.03209 0.43714 0.78914 1.00000
  S3 S 0.56286 0.21086 0.96791 1.00000
  S4 S 0.43714 0.78914 0.03209 1.00000
  S5 S 0.21086 0.96791 0.56286 1.00000
  S6 S 0.78914 0.03209 0.43714 1.00000
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