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PrMg(CoO3)2

Alexandria ALEX

Alex-ID: agm005231833 · Space group: Pc (#7)

Basic Information

Formula
PrMg(CoO3)2
Alex-ID
agm005231833
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
213.68
ų
Cell a
5.2455
Å
Cell b
5.3686
Å
Cell c
7.5877
Å
α angle
89.99
°
β angle
90.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMg(CoO3)2
Pr
2.00 · 10.0%
Mg
2.00 · 10.0%
Co
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-2.1664
eV/atom
Corrected total energy
-144.0786
eV
Raw total energy
-128.1551
eV

Electronic Structure

Indirect band gap
0.6144
eV
Direct band gap
0.8450
eV
DOS at Fermi level
-0.1003
Total magnetisation
9.9294
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

Mg(CoO2)2 PrO2

Computed at

2023-05-08 11:58:04.308419

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: agm005231833).

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 agm005231833
data_agm005231833
_cell_length_a     5.24553
_cell_length_b     5.36863
_cell_length_c     7.58769
_cell_angle_alpha  89.99455
_cell_angle_beta   90.31375
_cell_angle_gamma  90.00060
_cell_volume       213.67603
_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 0.99138 0.95864 0.25061 1.00000
  Pr2 Pr 0.49148 0.54131 0.75082 1.00000
  Mg1 Mg 0.52628 0.44354 0.25252 1.00000
  Mg2 Mg 0.02618 0.05633 0.75207 1.00000
  Co1 Co 0.00505 0.49516 0.00344 1.00000
  Co2 Co 0.00120 0.49839 0.50055 1.00000
  Co3 Co 0.50525 0.00481 0.50351 1.00000
  Co4 Co 0.50093 0.00165 0.00064 1.00000
  O1 O 0.92471 0.45071 0.74046 1.00000
  O2 O 0.77357 0.23304 0.04818 1.00000
  O3 O 0.77793 0.23955 0.43978 1.00000
  O4 O 0.69096 0.70369 0.44710 1.00000
  O5 O 0.68198 0.70495 0.05943 1.00000
  O6 O 0.62696 0.98174 0.75828 1.00000
  O7 O 0.42464 0.04925 0.24054 1.00000
  O8 O 0.27722 0.26004 0.93961 1.00000
  O9 O 0.27437 0.26758 0.54799 1.00000
  O10 O 0.19081 0.79611 0.94702 1.00000
  O11 O 0.18207 0.79525 0.55927 1.00000
  O12 O 0.12703 0.51826 0.25819 1.00000
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