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BaHo2RhO5

Alexandria ALEX

Alex-ID: agm005177971 · Space group: Immm (#71)

Basic Information

Formula
BaHo2RhO5
Alex-ID
agm005177971
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
131.57
ų
Cell a
3.9064
Å
Cell b
5.7704
Å
Cell c
6.7977
Å
α angle
115.11
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHo2RhO5
Ba
1.00 · 11.1%
Ho
2.00 · 22.2%
Rh
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-2.9096
eV/atom
Corrected total energy
-69.4090
eV
Raw total energy
-65.8975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1164
eV
DOS at Fermi level
1.7729
Total magnetisation
1.3402
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Ba3HoRhO6 Ba9(RhO3)8 Ho2O3 Rh

Computed at

2023-01-17 15:17:51.392412

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: agm005177971).

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 agm005177971
data_agm005177971
_cell_length_a     3.90637
_cell_length_b     5.77036
_cell_length_c     6.79775
_cell_angle_alpha  115.11468
_cell_angle_beta   106.69807
_cell_angle_gamma  90.00000
_cell_volume       131.57200
_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 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.20387 0.20387 0.40774 1.00000
  Ho2 Ho 0.79613 0.79613 0.59226 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  O1 O 0.65668 0.91657 0.31336 1.00000
  O2 O 0.34332 0.08343 0.68664 1.00000
  O3 O 0.34332 0.60321 0.68664 1.00000
  O4 O 0.65668 0.39679 0.31336 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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