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HoAlFe

Alexandria ALEX

Alex-ID: agm005290181 · Space group: Amm2 (#38)

Basic Information

Formula
HoAlFe
Alex-ID
agm005290181
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
213.81
ų
Cell a
5.3143
Å
Cell b
5.3143
Å
Cell c
8.6754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAlFe
Ho
4.00 · 33.3%
Al
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.3089
eV/atom
Corrected total energy
-70.8535
eV
Raw total energy
-70.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
8.6125
Total magnetisation
6.2297
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

HoAl HoAlFe2

Computed at

2023-04-21 11:51:36.710212

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: agm005290181).

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 agm005290181
data_agm005290181
_cell_length_a     5.31435
_cell_length_b     5.31435
_cell_length_c     8.67538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.23267
_cell_volume       213.80868
_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 0.66630 0.33370 0.30386 1.00000
  Ho2 Ho 0.33127 0.66873 0.17587 1.00000
  Ho3 Ho 0.33127 0.66873 0.82413 1.00000
  Ho4 Ho 0.66630 0.33370 0.69614 1.00000
  Al1 Al 0.00493 0.99507 0.23330 1.00000
  Al2 Al 0.00493 0.99507 0.76670 1.00000
  Al3 Al 0.66005 0.83493 0.50000 1.00000
  Al4 Al 0.16507 0.33995 0.50000 1.00000
  Fe1 Fe 0.16603 0.83397 0.50000 1.00000
  Fe2 Fe 0.35809 0.17956 0.00000 1.00000
  Fe3 Fe 0.82044 0.64191 0.00000 1.00000
  Fe4 Fe 0.82689 0.17311 0.00000 1.00000
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