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Pr3Mn2Sb3O14

Alexandria ALEX

Alex-ID: agm005222885 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr3Mn2Sb3O14
Alex-ID
agm005222885
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
298.31
ų
Cell a
7.3952
Å
Cell b
7.3952
Å
Cell c
7.3952
Å
α angle
61.93
°
β angle
61.93
°
γ angle
61.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mn2Sb3O14
Pr
3.00 · 13.6%
Mn
2.00 · 9.1%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6867
eV/atom
Corrected total energy
-173.5798
eV
Raw total energy
-160.3861
eV

Electronic Structure

Indirect band gap
1.1427
eV
Direct band gap
1.1542
eV
DOS at Fermi level
-0.0107
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B3C3D14_1_spg166

Decomposition

Pr3Mn2Sb3O14

Computed at

2023-05-09 03:24:32.392074

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: agm005222885).

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 agm005222885
data_agm005222885
_cell_length_a     7.39519
_cell_length_b     7.39519
_cell_length_c     7.39519
_cell_angle_alpha  61.92611
_cell_angle_beta   61.92611
_cell_angle_gamma  61.92611
_cell_volume       298.30578
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.61486 0.61486 0.61486 1.00000
  O2 O 0.38514 0.38514 0.38514 1.00000
  O3 O 0.92130 0.31939 0.31939 1.00000
  O4 O 0.31939 0.31939 0.92130 1.00000
  O5 O 0.31939 0.92130 0.31939 1.00000
  O6 O 0.07870 0.68061 0.68061 1.00000
  O7 O 0.68061 0.68061 0.07870 1.00000
  O8 O 0.68061 0.07870 0.68061 1.00000
  O9 O 0.35339 0.90916 0.90916 1.00000
  O10 O 0.90916 0.90916 0.35339 1.00000
  O11 O 0.90916 0.35339 0.90916 1.00000
  O12 O 0.64661 0.09084 0.09084 1.00000
  O13 O 0.09084 0.09084 0.64661 1.00000
  O14 O 0.09084 0.64661 0.09084 1.00000
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