Navigation

HEAS Data Platform · Materials Science Database

HoMn2Fe3

Alexandria ALEX

Alex-ID: agm033197348 · Space group: P6/mmm (#191)

Basic Information

Formula
HoMn2Fe3
Alex-ID
agm033197348
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
83.41
ų
Cell a
4.9430
Å
Cell b
4.9430
Å
Cell c
3.9418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMn2Fe3
Ho
1.00 · 16.7%
Mn
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-47.8757
eV
Raw total energy
-47.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.7111
Total magnetisation
7.4358
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

Ho5Fe19 Mn HoFe2

Computed at

2024-09-13 13:41:31.826830

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: agm033197348).

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 agm033197348
data_agm033197348
_cell_length_a     4.94295
_cell_length_b     4.94295
_cell_length_c     3.94179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       83.40605
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.00000 1.00000
  Mn2 Mn 0.33333 0.66667 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
Get direct link