Navigation

HEAS Data Platform · Materials Science Database

PrMn2O5

Alexandria ALEX

Alex-ID: agm005268620 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
PrMn2O5
Alex-ID
agm005268620
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
391.49
ų
Cell a
5.8391
Å
Cell b
7.6528
Å
Cell c
8.7611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMn2O5
Pr
4.00 · 12.5%
Mn
8.00 · 25.0%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5902
eV/atom
Corrected total energy
-274.5427
eV
Raw total energy
-247.0500
eV

Electronic Structure

Indirect band gap
1.1270
eV
Direct band gap
1.2748
eV
DOS at Fermi level
-0.0077
Total magnetisation
27.9999
μB

Additional Information

Prototype ID

AB2C5_74_spg55

Decomposition

PrMn2O5

Computed at

2022-12-13 03:40:37.383664

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: agm005268620).

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 agm005268620
data_agm005268620
_cell_length_a     5.83912
_cell_length_b     7.65277
_cell_length_c     8.76105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.49113
_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 0.00000 0.35797 0.67217 1.00000
  Pr2 Pr 0.00000 0.64203 0.32783 1.00000
  Pr3 Pr 0.00000 0.85797 0.82783 1.00000
  Pr4 Pr 0.00000 0.14203 0.17217 1.00000
  Mn1 Mn 0.50000 0.09034 0.85069 1.00000
  Mn2 Mn 0.50000 0.90966 0.14931 1.00000
  Mn3 Mn 0.50000 0.59034 0.64931 1.00000
  Mn4 Mn 0.50000 0.40966 0.35069 1.00000
  Mn5 Mn 0.25723 0.50000 0.00000 1.00000
  Mn6 Mn 0.74277 0.00000 0.50000 1.00000
  Mn7 Mn 0.74277 0.50000 0.00000 1.00000
  Mn8 Mn 0.25723 0.00000 0.50000 1.00000
  O1 O 0.24824 0.90166 0.29331 1.00000
  O2 O 0.24824 0.09834 0.70669 1.00000
  O3 O 0.75176 0.40166 0.20669 1.00000
  O4 O 0.75176 0.59834 0.79331 1.00000
  O5 O 0.75176 0.09834 0.70669 1.00000
  O6 O 0.75176 0.90166 0.29331 1.00000
  O7 O 0.24824 0.59834 0.79331 1.00000
  O8 O 0.24824 0.40166 0.20669 1.00000
  O9 O 0.50000 0.34820 0.93593 1.00000
  O10 O 0.50000 0.65180 0.06407 1.00000
  O11 O 0.50000 0.84820 0.56407 1.00000
  O12 O 0.50000 0.15180 0.43593 1.00000
  O13 O 0.27772 0.00000 0.00000 1.00000
  O14 O 0.72228 0.50000 0.50000 1.00000
  O15 O 0.72228 0.00000 0.00000 1.00000
  O16 O 0.27772 0.50000 0.50000 1.00000
  O17 O 0.00000 0.15675 0.44799 1.00000
  O18 O 0.00000 0.84325 0.55201 1.00000
  O19 O 0.00000 0.65675 0.05201 1.00000
  O20 O 0.00000 0.34325 0.94799 1.00000
Get direct link