Navigation

HEAS Data Platform · Materials Science Database

Ac2Co(CuO3)2

Alexandria ALEX

Alex-ID: agm004570842 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Co(CuO3)2
Alex-ID
agm004570842
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.59
ų
Cell a
5.8023
Å
Cell b
5.8023
Å
Cell c
6.0416
Å
α angle
61.30
°
β angle
61.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Co(CuO3)2
Ac
2.00 · 18.2%
Co
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2402
eV/atom
Formation energy
-2.0649
eV/atom
Corrected total energy
-76.1239
eV
Raw total energy
-70.0362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7755
Total magnetisation
1.0609
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

AcCoO3 AcCuO2 CuO

Computed at

2022-06-24 11:21:18.549028

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: agm004570842).

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 agm004570842
data_agm004570842
_cell_length_a     5.80235
_cell_length_b     5.80235
_cell_length_c     6.04164
_cell_angle_alpha  61.30176
_cell_angle_beta   61.30176
_cell_angle_gamma  60.00000
_cell_volume       146.59440
_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
  Ac1 Ac 0.77888 0.77888 0.66336 1.00000
  Ac2 Ac 0.22112 0.22112 0.33664 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41617 0.41617 0.75148 1.00000
  Cu2 Cu 0.58383 0.58383 0.24852 1.00000
  O1 O 0.76844 0.76844 0.25531 1.00000
  O2 O 0.20782 0.76844 0.25531 1.00000
  O3 O 0.76844 0.20782 0.25531 1.00000
  O4 O 0.23156 0.79218 0.74469 1.00000
  O5 O 0.79218 0.23156 0.74469 1.00000
  O6 O 0.23156 0.23156 0.74469 1.00000
Get direct link