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BaUCoO6

Alexandria ALEX

Alex-ID: agm005083135 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
BaUCoO6
Alex-ID
agm005083135
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
143.59
ų
Cell a
5.3410
Å
Cell b
5.3119
Å
Cell c
5.8549
Å
α angle
89.83
°
β angle
89.65
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaUCoO6
Ba
1.00 · 11.1%
U
1.00 · 11.1%
Co
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-2.7530
eV/atom
Corrected total energy
-74.8606
eV
Raw total energy
-68.7728
eV

Electronic Structure

Indirect band gap
0.9838
eV
Direct band gap
1.0929
eV
DOS at Fermi level
-0.0145
Total magnetisation
1.0624
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

BaO10 BaUO4 Co3O4 UO3

Computed at

2022-12-17 01:20:13.073128

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: agm005083135).

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 agm005083135
data_agm005083135
_cell_length_a     5.34101
_cell_length_b     5.31187
_cell_length_c     5.85491
_cell_angle_alpha  89.82525
_cell_angle_beta   89.64912
_cell_angle_gamma  59.81702
_cell_volume       143.58522
_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 0.99951 0.00095 0.99999 1.00000
  U1 U 0.33362 0.33271 0.49998 1.00000
  Co1 Co 0.66904 0.66185 0.49999 1.00000
  O1 O 0.97257 0.39264 0.31157 1.00000
  O2 O 0.39489 0.97646 0.69030 1.00000
  O3 O 0.63470 0.39266 0.68841 1.00000
  O4 O 0.97803 0.63316 0.68795 1.00000
  O5 O 0.38876 0.63318 0.31202 1.00000
  O6 O 0.62865 0.97645 0.30969 1.00000
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