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BaHo2CoO5

Alexandria ALEX

Alex-ID: agm005175804 · Space group: Immm (#71)

Basic Information

Formula
BaHo2CoO5
Alex-ID
agm005175804
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.18
ų
Cell a
3.7740
Å
Cell b
5.8088
Å
Cell c
6.7174
Å
α angle
115.62
°
β angle
106.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHo2CoO5
Ba
1.00 · 11.1%
Ho
2.00 · 22.2%
Co
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-3.1692
eV/atom
Corrected total energy
-71.5172
eV
Raw total energy
-66.1317
eV

Electronic Structure

Indirect band gap
1.3132
eV
Direct band gap
2.4786
eV
DOS at Fermi level
-0.0002
Total magnetisation
2.9936
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba5Ho8Co4O21 Ho2O3 CoO

Computed at

2023-01-17 09:33:56.179382

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: agm005175804).

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 agm005175804
data_agm005175804
_cell_length_a     3.77400
_cell_length_b     5.80882
_cell_length_c     6.71736
_cell_angle_alpha  115.61826
_cell_angle_beta   106.31474
_cell_angle_gamma  90.00000
_cell_volume       126.17637
_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 0.20366 0.20366 0.40731 1.00000
  Ho2 Ho 0.79634 0.79634 0.59269 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.65182 0.91077 0.30363 1.00000
  O2 O 0.34818 0.08923 0.69637 1.00000
  O3 O 0.34818 0.60714 0.69637 1.00000
  O4 O 0.65182 0.39286 0.30363 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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