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Sm4Al2Hg

Alexandria ALEX

Alex-ID: agm005993869 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Al2Hg
Alex-ID
agm005993869
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
199.84
ų
Cell a
5.2388
Å
Cell b
5.2388
Å
Cell c
8.9354
Å
α angle
72.95
°
β angle
72.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Al2Hg
Al
2.00 · 28.6%
Sm
4.00 · 57.1%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.2406
eV/atom
Corrected total energy
-28.4306
eV
Raw total energy
-28.4306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
8.0902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1996_spg12

Decomposition

SmAl Sm2Hg

Computed at

2023-08-28 23:36:38

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: agm005993869).

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 agm005993869
data_agm005993869
_cell_length_a     5.23879
_cell_length_b     5.23879
_cell_length_c     8.93540
_cell_angle_alpha  72.95347
_cell_angle_beta   72.95346
_cell_angle_gamma  59.99999
_cell_volume       199.83939
_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
  Al1 Al 0.74794 0.74794 0.75619 1.00000
  Al2 Al 0.25206 0.25206 0.24381 1.00000
  Sm1 Sm 0.87045 0.87045 0.38866 1.00000
  Sm2 Sm 0.12955 0.12955 0.61134 1.00000
  Sm3 Sm 0.61806 0.61806 0.14583 1.00000
  Sm4 Sm 0.38194 0.38194 0.85417 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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