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Ba3Ho(CoO3)2

Alexandria ALEX

Alex-ID: agm004664892 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba3Ho(CoO3)2
Alex-ID
agm004664892
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
229.13
ų
Cell a
6.1686
Å
Cell b
6.1686
Å
Cell c
6.9531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ho(CoO3)2
Ba
3.00 · 25.0%
Ho
1.00 · 8.3%
Co
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2143
eV/atom
Formation energy
-2.3967
eV/atom
Corrected total energy
-83.1042
eV
Raw total energy
-75.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6477
Total magnetisation
4.9993
μB

Additional Information

Prototype ID

AB2C3D6_170_spg164

Decomposition

Ba5Ho8Co4O21 Ba2CoO3 BaO Co

Computed at

2022-06-28 09:55:47.270015

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: agm004664892).

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 agm004664892
data_agm004664892
_cell_length_a     6.16856
_cell_length_b     6.16856
_cell_length_c     6.95306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       229.12584
_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 0.33333 0.66667 0.66099 1.00000
  Ba2 Ba 0.66667 0.33333 0.33901 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.77771 1.00000
  Co2 Co 0.33333 0.66667 0.22229 1.00000
  O1 O 0.66859 0.83429 0.30276 1.00000
  O2 O 0.16570 0.33141 0.30276 1.00000
  O3 O 0.16570 0.83429 0.30276 1.00000
  O4 O 0.83430 0.66859 0.69724 1.00000
  O5 O 0.33141 0.16571 0.69724 1.00000
  O6 O 0.83430 0.16571 0.69724 1.00000
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