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Pr3YMn4O12

Alexandria ALEX

Alex-ID: agm011685255 · Space group: Pm (#6)

Basic Information

Formula
Pr3YMn4O12
Alex-ID
agm011685255
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
248.61
ų
Cell a
7.6564
Å
Cell b
5.4681
Å
Cell c
5.9383
Å
α angle
89.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YMn4O12
Pr
3.00 · 15.0%
Y
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.9568
eV/atom
Corrected total energy
-176.1286
eV
Raw total energy
-160.9777
eV

Electronic Structure

Indirect band gap
0.2397
eV
Direct band gap
0.2657
eV
DOS at Fermi level
0.3704
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

PrMnO3 YMnO3

Computed at

2024-05-04 17:46:19.717657

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: agm011685255).

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 agm011685255
data_agm011685255
_cell_length_a     7.65641
_cell_length_b     5.46805
_cell_length_c     5.93831
_cell_angle_alpha  89.86233
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.61045
_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 0.98370 0.07443 1.00000
  Pr2 Pr 0.50000 0.48454 0.42860 1.00000
  Pr3 Pr 0.50000 0.01598 0.92574 1.00000
  Y1 Y 0.00000 0.51715 0.57926 1.00000
  Mn1 Mn 0.24648 0.00084 0.50198 1.00000
  Mn2 Mn 0.75145 0.49804 0.99830 1.00000
  Mn3 Mn 0.75352 0.00084 0.50198 1.00000
  Mn4 Mn 0.24855 0.49804 0.99830 1.00000
  O1 O 0.29542 0.20892 0.18051 1.00000
  O2 O 0.70476 0.28892 0.68308 1.00000
  O3 O 0.79953 0.78521 0.81360 1.00000
  O4 O 0.19415 0.70636 0.32755 1.00000
  O5 O 0.20047 0.78521 0.81360 1.00000
  O6 O 0.80585 0.70636 0.32755 1.00000
  O7 O 0.70458 0.20892 0.18051 1.00000
  O8 O 0.29524 0.28892 0.68308 1.00000
  O9 O 0.00000 0.40421 0.96056 1.00000
  O10 O 0.00000 0.11539 0.47276 1.00000
  O11 O 0.50000 0.59387 0.02674 1.00000
  O12 O 0.50000 0.90857 0.52188 1.00000
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