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PrSb5O12

Alexandria ALEX

Alex-ID: agm013787482 · Space group: R-3m (#166)

Basic Information

Formula
PrSb5O12
Alex-ID
agm013787482
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.70
ų
Cell a
6.9952
Å
Cell b
6.9952
Å
Cell c
6.9952
Å
α angle
63.68
°
β angle
63.68
°
γ angle
63.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSb5O12
Pr
1.00 · 5.6%
Sb
5.00 · 27.8%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1628
eV/atom
Corrected total energy
-123.8244
eV
Raw total energy
-115.3969
eV

Electronic Structure

Indirect band gap
3.0662
eV
Direct band gap
3.2033
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_6_spg166

Decomposition

PrSb5O12

Computed at

2025-01-06 07:45:29

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: agm013787482).

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 agm013787482
data_agm013787482
_cell_length_a     6.99522
_cell_length_b     6.99522
_cell_length_c     6.99522
_cell_angle_alpha  63.67847
_cell_angle_beta   63.67847
_cell_angle_gamma  63.67847
_cell_volume       261.70092
_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 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.84801 0.84801 0.84801 1.00000
  Sb5 Sb 0.15199 0.15199 0.15199 1.00000
  O1 O 0.65149 0.04940 0.65149 1.00000
  O2 O 0.04940 0.65149 0.65149 1.00000
  O3 O 0.65149 0.65149 0.04940 1.00000
  O4 O 0.34851 0.95060 0.34851 1.00000
  O5 O 0.95060 0.34851 0.34851 1.00000
  O6 O 0.34851 0.34851 0.95060 1.00000
  O7 O 0.61835 0.24327 0.24327 1.00000
  O8 O 0.24327 0.61835 0.24327 1.00000
  O9 O 0.24327 0.24327 0.61835 1.00000
  O10 O 0.75673 0.38165 0.75673 1.00000
  O11 O 0.75673 0.75673 0.38165 1.00000
  O12 O 0.38165 0.75673 0.75673 1.00000
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