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SmSc3Hg4

Alexandria ALEX

Alex-ID: agm034782353 · Space group: P4/mmm (#123)

Basic Information

Formula
SmSc3Hg4
Alex-ID
agm034782353
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.90
ų
Cell a
5.0326
Å
Cell b
5.0326
Å
Cell c
7.3402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc3Hg4
Sm
1.00 · 12.5%
Sc
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-28.3235
eV
Raw total energy
-28.3235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
6.8538
Total magnetisation
0.6756
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

ScHg SmHg

Computed at

2025-03-23 07:36:16

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: agm034782353).

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 agm034782353
data_agm034782353
_cell_length_a     5.03256
_cell_length_b     5.03256
_cell_length_c     7.34015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.90140
_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 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.73212 1.00000
  Hg2 Hg 0.00000 0.50000 0.26788 1.00000
  Hg3 Hg 0.50000 0.00000 0.26788 1.00000
  Hg4 Hg 0.50000 0.00000 0.73212 1.00000
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