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Sm3HgSCl

Alexandria ALEX

Alex-ID: agm005035537 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm3HgSCl
Alex-ID
agm005035537
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
323.61
ų
Cell a
4.0383
Å
Cell b
7.8570
Å
Cell c
11.1735
Å
α angle
114.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgSCl
Sm
6.00 · 50.0%
Hg
2.00 · 16.7%
S
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.4529
eV/atom
Corrected total energy
-57.2601
eV
Raw total energy
-55.9332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
8.6837
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABCD3_417_spg11

Decomposition

Sm2Hg Sm6HgS4 Sm2SCl2 SmHg

Computed at

2022-07-26 13:04:39.930176

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: agm005035537).

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 agm005035537
data_agm005035537
_cell_length_a     4.03830
_cell_length_b     7.85697
_cell_length_c     11.17347
_cell_angle_alpha  114.10461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.60710
_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 0.75000 0.94870 0.12933 1.00000
  Sm2 Sm 0.25000 0.05130 0.87067 1.00000
  Sm3 Sm 0.25000 0.71469 0.50664 1.00000
  Sm4 Sm 0.75000 0.28531 0.49336 1.00000
  Sm5 Sm 0.75000 0.48112 0.15727 1.00000
  Sm6 Sm 0.25000 0.51888 0.84273 1.00000
  Hg1 Hg 0.25000 0.28470 0.27804 1.00000
  Hg2 Hg 0.75000 0.71530 0.72196 1.00000
  S1 S 0.25000 0.69806 0.11262 1.00000
  S2 S 0.75000 0.30194 0.88738 1.00000
  Cl1 Cl 0.25000 0.14974 0.61777 1.00000
  Cl2 Cl 0.75000 0.85026 0.38223 1.00000
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