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Ho2Fe2Br

Alexandria ALEX

Alex-ID: agm033970073 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Fe2Br
Alex-ID
agm033970073
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
108.02
ų
Cell a
8.5011
Å
Cell b
8.5011
Å
Cell c
8.5011
Å
α angle
26.53
°
β angle
26.53
°
γ angle
26.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Fe2Br
Ho
2.00 · 40.0%
Fe
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.6202
eV/atom
Corrected total energy
-30.8560
eV
Raw total energy
-30.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.2543
Total magnetisation
1.7813
μB

Additional Information

Prototype ID

AB2C2_109_spg166

Decomposition

Ho2Fe2Br

Computed at

2024-11-01 17:59:46.971362

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: agm033970073).

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 agm033970073
data_agm033970073
_cell_length_a     8.50111
_cell_length_b     8.50111
_cell_length_c     8.50111
_cell_angle_alpha  26.52627
_cell_angle_beta   26.52627
_cell_angle_gamma  26.52627
_cell_volume       108.01703
_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 0.57304 0.57304 0.57304 1.00000
  Ho2 Ho 0.42696 0.42696 0.42696 1.00000
  Fe1 Fe 0.82941 0.82941 0.82941 1.00000
  Fe2 Fe 0.17059 0.17059 0.17059 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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