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Ho2Fe3Os

Alexandria ALEX

Alex-ID: agm002273751 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ho2Fe3Os
Alex-ID
agm002273751
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
194.88
ų
Cell a
5.1274
Å
Cell b
5.1274
Å
Cell c
8.5595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Fe3Os
Os
2.00 · 16.7%
Ho
4.00 · 33.3%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-93.5919
eV
Raw total energy
-93.5919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
8.8070
Total magnetisation
9.5010
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Ho2Fe3Os

Computed at

2018-11-02 03:24:09

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: agm002273751).

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 agm002273751
data_agm002273751
_cell_length_a     5.12735
_cell_length_b     5.12735
_cell_length_c     8.55946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00073
_cell_volume       194.87697
_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
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66667 0.33333 0.93702 1.00000
  Ho2 Ho 0.33333 0.66667 0.43702 1.00000
  Ho3 Ho 0.66667 0.33333 0.56298 1.00000
  Ho4 Ho 0.33333 0.66667 0.06298 1.00000
  Fe1 Fe 0.16874 0.83126 0.75000 1.00000
  Fe2 Fe 0.83126 0.66253 0.25000 1.00000
  Fe3 Fe 0.33747 0.16874 0.25000 1.00000
  Fe4 Fe 0.66253 0.83126 0.75000 1.00000
  Fe5 Fe 0.16874 0.33747 0.75000 1.00000
  Fe6 Fe 0.83126 0.16874 0.25000 1.00000
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