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HEAS Data Platform · Materials Science Database

U2CoO6

Alexandria ALEX

Alex-ID: agm005257972 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
U2CoO6
Alex-ID
agm005257972
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
363.17
ų
Cell a
9.1015
Å
Cell b
9.1015
Å
Cell c
5.0623
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CoO6
U
6.00 · 22.2%
Co
3.00 · 11.1%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-3.1418
eV/atom
Corrected total energy
-263.1769
eV
Raw total energy
-244.9136
eV

Electronic Structure

Indirect band gap
0.0263
eV
Direct band gap
0.0413
eV
DOS at Fermi level
22.6507
Total magnetisation
8.7912
μB

Additional Information

Prototype ID

AB2C6_119_spg150

Decomposition

UO3 Co

Computed at

2023-05-11 02:53:59.347609

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: agm005257972).

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 agm005257972
data_agm005257972
_cell_length_a     9.10150
_cell_length_b     9.10150
_cell_length_c     5.06233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.16768
_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 0.65685 0.00000 0.00000 1.00000
  U2 U 0.00000 0.32348 0.50000 1.00000
  U3 U 0.67652 0.67652 0.50000 1.00000
  U4 U 0.32348 0.00000 0.50000 1.00000
  U5 U 0.34315 0.34315 0.00000 1.00000
  U6 U 0.00000 0.65685 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.49498 1.00000
  Co2 Co 0.33333 0.66667 0.50502 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.54828 0.10590 0.25823 1.00000
  O2 O 0.77197 0.88825 0.76679 1.00000
  O3 O 0.22288 0.43925 0.26777 1.00000
  O4 O 0.78363 0.56075 0.73223 1.00000
  O5 O 0.11175 0.88372 0.76679 1.00000
  O6 O 0.77712 0.21637 0.73223 1.00000
  O7 O 0.21637 0.77712 0.26777 1.00000
  O8 O 0.11628 0.22803 0.76679 1.00000
  O9 O 0.55762 0.45172 0.25823 1.00000
  O10 O 0.88825 0.77197 0.23321 1.00000
  O11 O 0.89410 0.44238 0.25823 1.00000
  O12 O 0.88372 0.11175 0.23321 1.00000
  O13 O 0.56075 0.78363 0.26777 1.00000
  O14 O 0.45172 0.55762 0.74177 1.00000
  O15 O 0.10590 0.54828 0.74177 1.00000
  O16 O 0.22803 0.11628 0.23321 1.00000
  O17 O 0.43925 0.22288 0.73223 1.00000
  O18 O 0.44238 0.89410 0.74177 1.00000
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