Navigation

HEAS Data Platform · Materials Science Database

Ba2HoFeO5

Alexandria ALEX

Alex-ID: agm005151208 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2HoFeO5
Alex-ID
agm005151208
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
308.86
ų
Cell a
3.5625
Å
Cell b
7.7510
Å
Cell c
11.4931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HoFeO5
Ba
4.00 · 22.2%
Ho
2.00 · 11.1%
Fe
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-2.9282
eV/atom
Corrected total energy
-136.0631
eV
Raw total energy
-123.5742
eV

Electronic Structure

Indirect band gap
2.4704
eV
Direct band gap
2.6536
eV
DOS at Fermi level
0.0000
Total magnetisation
9.8747
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ba6Ho2Fe4O15 BaHo2O4 BaO

Computed at

2023-01-17 12:53:09.600971

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: agm005151208).

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 agm005151208
data_agm005151208
_cell_length_a     3.56252
_cell_length_b     7.75096
_cell_length_c     11.49311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28598
_cell_volume       308.86480
_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
  Ba1 Ba 0.86183 0.72367 0.82523 1.00000
  Ba2 Ba 0.10615 0.21229 0.67198 1.00000
  Ba3 Ba 0.13817 0.27633 0.32523 1.00000
  Ba4 Ba 0.89385 0.78771 0.17198 1.00000
  Ho1 Ho 0.79477 0.58953 0.53201 1.00000
  Ho2 Ho 0.20523 0.41047 0.03201 1.00000
  Fe1 Fe 0.54978 0.09955 0.93503 1.00000
  Fe2 Fe 0.45022 0.90045 0.43503 1.00000
  O1 O 0.34579 0.69157 0.00508 1.00000
  O2 O 0.67539 0.35078 0.90099 1.00000
  O3 O 0.49662 0.99324 0.79016 1.00000
  O4 O 0.28934 0.57868 0.65453 1.00000
  O5 O 0.95809 0.91619 0.50896 1.00000
  O6 O 0.65421 0.30843 0.50508 1.00000
  O7 O 0.32461 0.64922 0.40099 1.00000
  O8 O 0.50338 0.00676 0.29016 1.00000
  O9 O 0.71066 0.42132 0.15453 1.00000
  O10 O 0.04191 0.08381 0.00896 1.00000
Get direct link