Navigation

HEAS Data Platform · Materials Science Database

HoMnO3

Alexandria ALEX

Alex-ID: agm005289941 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
HoMnO3
Alex-ID
agm005289941
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
383.75
ų
Cell a
6.1971
Å
Cell b
6.1971
Å
Cell c
11.5384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMnO3
Ho
6.00 · 20.0%
Mn
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0701
eV/atom
Corrected total energy
-263.8394
eV
Raw total energy
-241.1130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9577
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

HoMnO3

Computed at

2022-12-13 02:33:28.076354

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: agm005289941).

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 agm005289941
data_agm005289941
_cell_length_a     6.19709
_cell_length_b     6.19709
_cell_length_c     11.53844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       383.75436
_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 0.66667 0.33333 0.23030 1.00000
  Ho2 Ho 0.33333 0.66667 0.73030 1.00000
  Ho3 Ho 0.66667 0.33333 0.73030 1.00000
  Ho4 Ho 0.33333 0.66667 0.23030 1.00000
  Ho5 Ho 0.00000 0.00000 0.77401 1.00000
  Ho6 Ho 0.00000 0.00000 0.27401 1.00000
  Mn1 Mn 0.66655 0.00000 0.49920 1.00000
  Mn2 Mn 0.66655 0.66655 0.99920 1.00000
  Mn3 Mn 0.00000 0.33345 0.99920 1.00000
  Mn4 Mn 0.00000 0.66655 0.49920 1.00000
  Mn5 Mn 0.33345 0.33345 0.49920 1.00000
  Mn6 Mn 0.33345 0.00000 0.99920 1.00000
  O1 O 0.66667 0.33333 0.02025 1.00000
  O2 O 0.33333 0.66667 0.52025 1.00000
  O3 O 0.66667 0.33333 0.52025 1.00000
  O4 O 0.33333 0.66667 0.02025 1.00000
  O5 O 0.00000 0.00000 0.97441 1.00000
  O6 O 0.00000 0.00000 0.47441 1.00000
  O7 O 0.35924 0.00000 0.83441 1.00000
  O8 O 0.35924 0.35924 0.33441 1.00000
  O9 O 0.00000 0.64076 0.33441 1.00000
  O10 O 0.00000 0.35924 0.83441 1.00000
  O11 O 0.64076 0.64076 0.83441 1.00000
  O12 O 0.64076 0.00000 0.33441 1.00000
  O13 O 0.30703 0.00000 0.16423 1.00000
  O14 O 0.30703 0.30703 0.66423 1.00000
  O15 O 0.00000 0.69297 0.66423 1.00000
  O16 O 0.00000 0.30703 0.16423 1.00000
  O17 O 0.69297 0.69297 0.16423 1.00000
  O18 O 0.69297 0.00000 0.66423 1.00000
Get direct link