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HoFe2Au

Alexandria ALEX

Alex-ID: agm002336628 · Space group: Cmcm (#63)

Basic Information

Formula
HoFe2Au
Alex-ID
agm002336628
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.54
ų
Cell a
4.5229
Å
Cell b
5.5133
Å
Cell c
6.1354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFe2Au
Au
2.00 · 25.0%
Ho
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3233
eV/atom
Formation energy
-0.1222
eV/atom
Corrected total energy
-50.5399
eV
Raw total energy
-50.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.7617
Total magnetisation
8.5042
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Fe HoAu

Computed at

2019-02-06 06:05:03

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: agm002336628).

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 agm002336628
data_agm002336628
_cell_length_a     4.52294
_cell_length_b     5.51326
_cell_length_c     6.13537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.20319
_cell_volume       139.54405
_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
  Au1 Au 0.79490 0.58972 0.75000 1.00000
  Au2 Au 0.20510 0.41028 0.25000 1.00000
  Ho1 Ho 0.08919 0.17849 0.75000 1.00000
  Ho2 Ho 0.91081 0.82151 0.25000 1.00000
  Fe1 Fe 0.39208 0.78413 0.93523 1.00000
  Fe2 Fe 0.39208 0.78413 0.56477 1.00000
  Fe3 Fe 0.60792 0.21587 0.06477 1.00000
  Fe4 Fe 0.60792 0.21587 0.43523 1.00000
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