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Pr3SmMn4O12

Alexandria ALEX

Alex-ID: agm011685604 · Space group: Pm (#6)

Basic Information

Formula
Pr3SmMn4O12
Alex-ID
agm011685604
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
250.36
ų
Cell a
7.6810
Å
Cell b
5.4904
Å
Cell c
5.9367
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmMn4O12
Pr
3.00 · 15.0%
Sm
1.00 · 5.0%
Mn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-2.9544
eV/atom
Corrected total energy
-174.3409
eV
Raw total energy
-159.1900
eV

Electronic Structure

Indirect band gap
0.1848
eV
Direct band gap
0.2146
eV
DOS at Fermi level
0.5816
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

SmMnO3 PrMnO3

Computed at

2024-04-08 03:42:39

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: agm011685604).

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 agm011685604
data_agm011685604
_cell_length_a     7.68100
_cell_length_b     5.49045
_cell_length_c     5.93670
_cell_angle_alpha  89.93834
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.36331
_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 0.50000 0.98430 0.07255 1.00000
  Pr2 Pr 0.00000 0.48480 0.42902 1.00000
  Pr3 Pr 0.00000 0.01554 0.92742 1.00000
  Sm1 Sm 0.50000 0.51614 0.57570 1.00000
  Mn1 Mn 0.74818 0.00041 0.50088 1.00000
  Mn2 Mn 0.25077 0.49907 0.99937 1.00000
  Mn3 Mn 0.25182 0.00041 0.50088 1.00000
  Mn4 Mn 0.74923 0.49907 0.99937 1.00000
  O1 O 0.79604 0.21137 0.18218 1.00000
  O2 O 0.20444 0.28768 0.68339 1.00000
  O3 O 0.29817 0.78529 0.81453 1.00000
  O4 O 0.69868 0.71011 0.32156 1.00000
  O5 O 0.70183 0.78529 0.81453 1.00000
  O6 O 0.30132 0.71011 0.32156 1.00000
  O7 O 0.20396 0.21137 0.18218 1.00000
  O8 O 0.79556 0.28768 0.68339 1.00000
  O9 O 0.50000 0.40566 0.96826 1.00000
  O10 O 0.50000 0.10420 0.47422 1.00000
  O11 O 0.00000 0.59351 0.02579 1.00000
  O12 O 0.00000 0.90798 0.52323 1.00000
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