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SmHoFe

Alexandria ALEX

Alex-ID: agm017102813 · Space group: C2/m (#12)

Basic Information

Formula
SmHoFe
Alex-ID
agm017102813
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.71
ų
Cell a
7.6367
Å
Cell b
7.6367
Å
Cell c
5.7502
Å
α angle
77.87
°
β angle
102.13
°
γ angle
152.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHoFe
Sm
2.00 · 33.3%
Ho
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-35.4532
eV
Raw total energy
-35.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.2084
Total magnetisation
2.9308
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Ho3Fe HoFe2 Sm

Computed at

2025-04-16 14:33:56

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: agm017102813).

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 agm017102813
data_agm017102813
_cell_length_a     7.63667
_cell_length_b     7.63667
_cell_length_c     5.75018
_cell_angle_alpha  77.86761
_cell_angle_beta   102.13239
_cell_angle_gamma  152.39520
_cell_volume       151.70534
_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 0.42426 0.57574 0.71073 1.00000
  Sm2 Sm 0.57574 0.42426 0.28927 1.00000
  Ho1 Ho 0.15809 0.84191 0.83120 1.00000
  Ho2 Ho 0.84191 0.15809 0.16880 1.00000
  Fe1 Fe 0.76787 0.23213 0.62051 1.00000
  Fe2 Fe 0.23213 0.76787 0.37949 1.00000
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