Navigation

HEAS Data Platform · Materials Science Database

HoMg(FeO3)2

Alexandria ALEX

Alex-ID: agm005241806 · Space group: Pmn2_1 (#31)

Basic Information

Formula
HoMg(FeO3)2
Alex-ID
agm005241806
Elements
4
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
214.95
ų
Cell a
5.1896
Å
Cell b
5.4727
Å
Cell c
7.5684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMg(FeO3)2
Ho
2.00 · 10.0%
Mg
2.00 · 10.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-2.5144
eV/atom
Corrected total energy
-155.9830
eV
Raw total energy
-136.6235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0920
eV
DOS at Fermi level
3.5460
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

HoFeO3 MgO8 Fe2O3 MgO

Computed at

2023-05-08 11:27:03.919499

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: agm005241806).

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 agm005241806
data_agm005241806
_cell_length_a     5.18964
_cell_length_b     5.47267
_cell_length_c     7.56841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.95183
_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 0.01780 0.67987 0.00000 1.00000
  Ho2 Ho 0.51780 0.32013 0.50000 1.00000
  Mg1 Mg 0.48094 0.18673 0.00000 1.00000
  Mg2 Mg 0.98094 0.81327 0.50000 1.00000
  Fe1 Fe 0.00071 0.24315 0.24891 1.00000
  Fe2 Fe 0.00071 0.24315 0.75109 1.00000
  Fe3 Fe 0.50071 0.75685 0.74891 1.00000
  Fe4 Fe 0.50071 0.75685 0.25109 1.00000
  O1 O 0.10958 0.19482 0.50000 1.00000
  O2 O 0.19960 0.94963 0.18693 1.00000
  O3 O 0.19960 0.94963 0.81307 1.00000
  O4 O 0.31181 0.43849 0.18845 1.00000
  O5 O 0.31181 0.43849 0.81155 1.00000
  O6 O 0.36784 0.71244 0.50000 1.00000
  O7 O 0.60958 0.80518 0.00000 1.00000
  O8 O 0.69960 0.05037 0.68693 1.00000
  O9 O 0.69960 0.05037 0.31307 1.00000
  O10 O 0.81181 0.56151 0.31155 1.00000
  O11 O 0.81181 0.56151 0.68845 1.00000
  O12 O 0.86784 0.28756 0.00000 1.00000
Get direct link