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HoFe3Os2

Alexandria ALEX

Alex-ID: agm035117553 · Space group: Cmmm (#65)

Basic Information

Formula
HoFe3Os2
Alex-ID
agm035117553
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.35
ų
Cell a
5.0875
Å
Cell b
5.0875
Å
Cell c
4.0663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe3Os2
Ho
1.00 · 16.7%
Fe
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.0417
eV/atom
Corrected total energy
-52.6761
eV
Raw total energy
-52.6761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.0996
Total magnetisation
6.3938
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Fe HoOs2

Computed at

2024-09-13 13:58:36.440171

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: agm035117553).

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 agm035117553
data_agm035117553
_cell_length_a     5.08753
_cell_length_b     5.08753
_cell_length_c     4.06632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.66691
_cell_volume       92.34751
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.15661 0.84339 0.00000 1.00000
  Fe2 Fe 0.84339 0.15661 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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