Navigation

HEAS Data Platform · Materials Science Database

UPaCoO6

Alexandria ALEX

Alex-ID: agm005083158 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
UPaCoO6
Alex-ID
agm005083158
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
256.02
ų
Cell a
5.8330
Å
Cell b
5.8330
Å
Cell c
8.6889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaCoO6
U
2.00 · 11.1%
Pa
2.00 · 11.1%
Co
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
-3.1176
eV/atom
Corrected total energy
-171.4369
eV
Raw total energy
-159.2614
eV

Electronic Structure

Indirect band gap
0.3862
eV
Direct band gap
0.3862
eV
DOS at Fermi level
1.8422
Total magnetisation
3.9988
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Pa2CoO6 UO3 Co

Computed at

2022-08-09 09:03:38.893455

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: agm005083158).

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 agm005083158
data_agm005083158
_cell_length_a     5.83300
_cell_length_b     5.83300
_cell_length_c     8.68886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.02157
_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
  U1 U 0.66667 0.33333 0.25000 1.00000
  U2 U 0.33333 0.66667 0.75000 1.00000
  Pa1 Pa 0.33333 0.66667 0.25000 1.00000
  Pa2 Pa 0.66667 0.33333 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66133 0.65678 0.13137 1.00000
  O2 O 0.99545 0.33867 0.13137 1.00000
  O3 O 0.33867 0.99545 0.63137 1.00000
  O4 O 0.00455 0.66133 0.86863 1.00000
  O5 O 0.34322 0.33867 0.36863 1.00000
  O6 O 0.99545 0.65678 0.36863 1.00000
  O7 O 0.65678 0.99545 0.86863 1.00000
  O8 O 0.66133 0.00455 0.36863 1.00000
  O9 O 0.00455 0.34322 0.63137 1.00000
  O10 O 0.34322 0.00455 0.13137 1.00000
  O11 O 0.65678 0.66133 0.63137 1.00000
  O12 O 0.33867 0.34322 0.86863 1.00000
Get direct link