Navigation

HEAS Data Platform · Materials Science Database

Sm3HgS2

Alexandria ALEX

Alex-ID: agm005804563 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3HgS2
Alex-ID
agm005804563
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
312.93
ų
Cell a
4.7245
Å
Cell b
6.9029
Å
Cell c
10.2120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgS2
Sm
6.00 · 50.0%
Hg
2.00 · 16.7%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
-1.4531
eV/atom
Corrected total energy
-63.0104
eV
Raw total energy
-60.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
8.1171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_924_spg65

Decomposition

SmHg SmS

Computed at

2023-08-25 03:30:53.764153

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: agm005804563).

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 agm005804563
data_agm005804563
_cell_length_a     4.72451
_cell_length_b     6.90287
_cell_length_c     10.21198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.01182
_cell_volume       312.93210
_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 0.63407 0.26813 0.05432 1.00000
  Sm2 Sm 0.10357 0.20714 0.75000 1.00000
  Sm3 Sm 0.63407 0.26813 0.44568 1.00000
  Sm4 Sm 0.89643 0.79286 0.25000 1.00000
  Sm5 Sm 0.36593 0.73187 0.94568 1.00000
  Sm6 Sm 0.36593 0.73187 0.55432 1.00000
  Hg1 Hg 0.22943 0.45885 0.25000 1.00000
  Hg2 Hg 0.77057 0.54115 0.75000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.48797 0.97594 0.25000 1.00000
  S4 S 0.51203 0.02406 0.75000 1.00000
Get direct link