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PmCoO3

Alexandria ALEX

Alex-ID: agm005758145 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PmCoO3
Alex-ID
agm005758145
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.54
ų
Cell a
5.4495
Å
Cell b
5.4495
Å
Cell c
5.4495
Å
α angle
89.17
°
β angle
121.49
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCoO3
Pm
2.00 · 20.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.5764
eV/atom
Corrected total energy
-79.2618
eV
Raw total energy
-71.3001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
1.5260
Total magnetisation
3.9992
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Pm3CoO6 Co3O4 PmO2

Computed at

2023-07-07 22:30:24.646472

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: agm005758145).

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 agm005758145
data_agm005758145
_cell_length_a     5.44952
_cell_length_b     5.44952
_cell_length_c     5.44952
_cell_angle_alpha  89.16767
_cell_angle_beta   121.48615
_cell_angle_gamma  119.48752
_cell_volume       113.53629
_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
  Pm1 Pm 0.98925 0.73925 0.75000 1.00000
  Pm2 Pm 0.01075 0.26075 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.30028 0.30028 1.00000
  O2 O 1.00000 0.69972 0.19972 1.00000
  O3 O 0.50000 0.69972 0.69972 1.00000
  O4 O 0.00000 0.30028 0.80028 1.00000
  O5 O 0.58718 0.83718 0.25000 1.00000
  O6 O 0.41282 0.16282 0.75000 1.00000
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