Navigation

HEAS Data Platform · Materials Science Database

PrMnO3

Alexandria ALEX

Alex-ID: agm005758134 · Space group: C2/m (#12)

Basic Information

Formula
PrMnO3
Alex-ID
agm005758134
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.78
ų
Cell a
3.9826
Å
Cell b
6.1313
Å
Cell c
7.2387
Å
α angle
116.91
°
β angle
90.00
°
γ angle
108.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMnO3
Pr
2.00 · 20.0%
Mn
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-2.7359
eV/atom
Corrected total energy
-85.0152
eV
Raw total energy
-77.4398
eV

Electronic Structure

Indirect band gap
0.4606
eV
Direct band gap
0.4606
eV
DOS at Fermi level
-0.1071
Total magnetisation
7.9903
μB

Additional Information

Prototype ID

ABC3_8529_spg12

Decomposition

PrMnO3

Computed at

2023-07-05 06:10:51.532968

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: agm005758134).

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 agm005758134
data_agm005758134
_cell_length_a     3.98257
_cell_length_b     6.13126
_cell_length_c     7.23871
_cell_angle_alpha  116.91448
_cell_angle_beta   90.00000
_cell_angle_gamma  108.95198
_cell_volume       146.78419
_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 0.09874 0.19747 0.82339 1.00000
  Pr2 Pr 0.90126 0.80253 0.17661 1.00000
  Mn1 Mn 0.33479 0.66957 0.47544 1.00000
  Mn2 Mn 0.66521 0.33043 0.52456 1.00000
  O1 O 0.84743 0.69486 0.47372 1.00000
  O2 O 0.15257 0.30514 0.52628 1.00000
  O3 O 0.52632 0.05264 0.24835 1.00000
  O4 O 0.47368 0.94736 0.75165 1.00000
  O5 O 0.73968 0.47935 0.82783 1.00000
  O6 O 0.26032 0.52065 0.17217 1.00000
Get direct link