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Sm3HoFe2

Alexandria ALEX

Alex-ID: agm016830865 · Space group: C2/m (#12)

Basic Information

Formula
Sm3HoFe2
Alex-ID
agm016830865
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.13
ų
Cell a
8.5670
Å
Cell b
8.5670
Å
Cell c
11.6748
Å
α angle
60.51
°
β angle
119.49
°
γ angle
155.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HoFe2
Sm
6.00 · 50.0%
Ho
2.00 · 16.7%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-70.9449
eV
Raw total energy
-70.9449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.5076
Total magnetisation
6.2579
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

HoFe2 Sm

Computed at

2025-04-13 21:34:04

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: agm016830865).

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 agm016830865
data_agm016830865
_cell_length_a     8.56702
_cell_length_b     8.56702
_cell_length_c     11.67484
_cell_angle_alpha  60.50903
_cell_angle_beta   119.49097
_cell_angle_gamma  155.31180
_cell_volume       309.12770
_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 0.15521 0.84479 0.74005 1.00000
  Sm2 Sm 0.84479 0.15521 0.25995 1.00000
  Sm3 Sm 0.42345 0.57655 0.57098 1.00000
  Sm4 Sm 0.57655 0.42345 0.42902 1.00000
  Sm5 Sm 0.57671 0.42329 0.93509 1.00000
  Sm6 Sm 0.42329 0.57671 0.06491 1.00000
  Ho1 Ho 0.84322 0.15678 0.75664 1.00000
  Ho2 Ho 0.15678 0.84322 0.24336 1.00000
  Fe1 Fe 0.23325 0.76675 0.54222 1.00000
  Fe2 Fe 0.76675 0.23325 0.45778 1.00000
  Fe3 Fe 0.76687 0.23313 0.95626 1.00000
  Fe4 Fe 0.23313 0.76687 0.04374 1.00000
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