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PrMg(CoO3)4

Alexandria ALEX

Alex-ID: agm005257586 · Space group: Amm2 (#38)

Basic Information

Formula
PrMg(CoO3)4
Alex-ID
agm005257586
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
200.13
ų
Cell a
5.1162
Å
Cell b
5.1162
Å
Cell c
7.6467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(CoO3)4
Pr
1.00 · 5.6%
Mg
1.00 · 5.6%
Co
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
-1.3707
eV/atom
Corrected total energy
-119.0440
eV
Raw total energy
-103.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.2276
Total magnetisation
12.9462
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

Mg(CoO2)2 Co3O4 PrO2 CoO8

Computed at

2023-05-07 16:32:51.840186

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: agm005257586).

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 agm005257586
data_agm005257586
_cell_length_a     5.11616
_cell_length_b     5.11616
_cell_length_c     7.64668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.16786
_cell_volume       200.13118
_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
  Pr1 Pr 0.02483 0.02483 0.50000 1.00000
  Mg1 Mg 0.48652 0.48652 0.00000 1.00000
  Co1 Co 0.99535 0.49793 0.76256 1.00000
  Co2 Co 0.99535 0.49793 0.23744 1.00000
  Co3 Co 0.49793 0.99535 0.23744 1.00000
  Co4 Co 0.49793 0.99535 0.76256 1.00000
  O1 O 0.79542 0.20248 0.75857 1.00000
  O2 O 0.20248 0.79542 0.75857 1.00000
  O3 O 0.20248 0.79542 0.24143 1.00000
  O4 O 0.79542 0.20248 0.24143 1.00000
  O5 O 0.29448 0.29448 0.69607 1.00000
  O6 O 0.69032 0.69032 0.81908 1.00000
  O7 O 0.69032 0.69032 0.18092 1.00000
  O8 O 0.29448 0.29448 0.30393 1.00000
  O9 O 0.09084 0.46372 0.00000 1.00000
  O10 O 0.94517 0.54065 0.50000 1.00000
  O11 O 0.46372 0.09084 0.00000 1.00000
  O12 O 0.54065 0.94517 0.50000 1.00000
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