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Sm2HfAl3

Alexandria ALEX

Alex-ID: agm040400367 · Space group: R-3m (#166)

Basic Information

Formula
Sm2HfAl3
Alex-ID
agm040400367
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
136.92
ų
Cell a
5.7549
Å
Cell b
5.7549
Å
Cell c
5.7549
Å
α angle
60.70
°
β angle
60.70
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HfAl3
Sm
2.00 · 33.3%
Hf
1.00 · 16.7%
Al
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-33.0244
eV
Raw total energy
-33.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

HfAl SmAl

Computed at

2025-04-13 14:55:57

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: agm040400367).

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 agm040400367
data_agm040400367
_cell_length_a     5.75491
_cell_length_b     5.75491
_cell_length_c     5.75491
_cell_angle_alpha  60.70489
_cell_angle_beta   60.70489
_cell_angle_gamma  60.70489
_cell_volume       136.91629
_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 0.37201 0.37201 0.37201 1.00000
  Sm2 Sm 0.62799 0.62799 0.62799 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
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