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SmHo3Al2

Alexandria ALEX

Alex-ID: agm017488620 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SmHo3Al2
Alex-ID
agm017488620
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
318.62
ų
Cell a
5.0990
Å
Cell b
6.5588
Å
Cell c
9.5272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3Al2
Sm
2.00 · 16.7%
Ho
6.00 · 50.0%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-55.2651
eV
Raw total energy
-55.2651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
9.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_73_spg63

Decomposition

Ho2Al Sm SmAl

Computed at

2025-02-28 10:02:43

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: agm017488620).

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 agm017488620
data_agm017488620
_cell_length_a     5.09900
_cell_length_b     6.55882
_cell_length_c     9.52724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.62376
_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 0.53253 0.04188 1.00000
  Sm2 Sm 0.50000 0.03253 0.95812 1.00000
  Ho1 Ho 0.00000 0.46957 0.45591 1.00000
  Ho2 Ho 0.00000 0.96957 0.54409 1.00000
  Ho3 Ho 0.50000 0.68269 0.67497 1.00000
  Ho4 Ho 0.50000 0.18269 0.32503 1.00000
  Ho5 Ho 0.00000 0.31768 0.81821 1.00000
  Ho6 Ho 0.00000 0.81768 0.18179 1.00000
  Al1 Al 0.50000 0.70715 0.35602 1.00000
  Al2 Al 0.50000 0.20715 0.64398 1.00000
  Al3 Al 0.00000 0.29122 0.14697 1.00000
  Al4 Al 0.00000 0.79122 0.85303 1.00000
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