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Sm3AlHg2

Alexandria ALEX

Alex-ID: agm034763839 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3AlHg2
Alex-ID
agm034763839
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.07
ų
Cell a
8.4284
Å
Cell b
8.4284
Å
Cell c
3.7515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AlHg2
Sm
3.00 · 50.0%
Al
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-21.0893
eV
Raw total energy
-21.0893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.6847
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

SmAl SmHg

Computed at

2025-04-13 15:02:14

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: agm034763839).

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 agm034763839
data_agm034763839
_cell_length_a     8.42838
_cell_length_b     8.42838
_cell_length_c     3.75148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.08428
_cell_volume       160.06845
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.66250 0.33750 0.00000 1.00000
  Sm3 Sm 0.33750 0.66250 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.16468 0.83532 0.50000 1.00000
  Hg2 Hg 0.83532 0.16468 0.50000 1.00000
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