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MgSc4PbS8

Alexandria ALEX

Alex-ID: agm004919881 · Space group: R3m (#160)

Basic Information

Formula
MgSc4PbS8
Alex-ID
agm004919881
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
330.36
ų
Cell a
7.7106
Å
Cell b
7.7106
Å
Cell c
7.8094
Å
α angle
60.42
°
β angle
60.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc4PbS8
Mg
1.00 · 7.1%
Sc
4.00 · 28.6%
Pb
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-1.9310
eV/atom
Corrected total energy
-90.6833
eV
Raw total energy
-85.3756
eV

Electronic Structure

Indirect band gap
0.8948
eV
Direct band gap
1.2153
eV
DOS at Fermi level
-0.0343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Sc2S3 Mg(ScS2)2 PbS

Computed at

2022-07-02 12:20:52.296738

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: agm004919881).

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 agm004919881
data_agm004919881
_cell_length_a     7.71056
_cell_length_b     7.71056
_cell_length_c     7.80938
_cell_angle_alpha  60.41775
_cell_angle_beta   60.41775
_cell_angle_gamma  60.00000
_cell_volume       330.35952
_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
  Mg1 Mg 0.00038 0.00038 0.99886 1.00000
  Sc1 Sc 0.62404 0.62404 0.12787 1.00000
  Sc2 Sc 0.00203 0.49375 0.50218 1.00000
  Sc3 Sc 0.49375 0.00203 0.50218 1.00000
  Sc4 Sc 0.00203 0.00203 0.50218 1.00000
  Pb1 Pb 0.37563 0.37563 0.87312 1.00000
  S1 S 0.23482 0.80191 0.72846 1.00000
  S2 S 0.80191 0.23482 0.72846 1.00000
  S3 S 0.23482 0.23482 0.72846 1.00000
  S4 S 0.23282 0.23282 0.30155 1.00000
  S5 S 0.75615 0.22932 0.25839 1.00000
  S6 S 0.22932 0.75615 0.25839 1.00000
  S7 S 0.75615 0.75615 0.25839 1.00000
  S8 S 0.75616 0.75616 0.73153 1.00000
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