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AcCoO4

Alexandria ALEX

Alex-ID: agm005753840 · Space group: I4_1/amd (#141)

Basic Information

Formula
AcCoO4
Alex-ID
agm005753840
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
196.89
ų
Cell a
6.3714
Å
Cell b
6.3714
Å
Cell c
6.3716
Å
α angle
106.11
°
β angle
106.11
°
γ angle
116.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCoO4
Ac
2.00 · 16.7%
Co
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-2.1613
eV/atom
Corrected total energy
-88.0653
eV
Raw total energy
-78.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
9.4526
Total magnetisation
7.9987
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

AcO3 AcCoO3 Co3O4

Computed at

2023-07-30 21:28:58.423064

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: agm005753840).

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 agm005753840
data_agm005753840
_cell_length_a     6.37144
_cell_length_b     6.37144
_cell_length_c     6.37162
_cell_angle_alpha  106.11046
_cell_angle_beta   106.11045
_cell_angle_gamma  116.42361
_cell_volume       196.89244
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24552 0.91904 0.32648 1.00000
  O2 O 0.59255 0.91903 0.67352 1.00000
  O3 O 0.66904 0.84255 0.17352 1.00000
  O4 O 0.50448 0.33096 0.17352 1.00000
  O5 O 0.66904 0.49552 0.82648 1.00000
  O6 O 0.08096 0.40745 0.32648 1.00000
  O7 O 0.15745 0.33097 0.82648 1.00000
  O8 O 0.08096 0.75448 0.67352 1.00000
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