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Pr6SiO12

Alexandria ALEX

Alex-ID: agm003687656 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr6SiO12
Alex-ID
agm003687656
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
292.12
ų
Cell a
6.7263
Å
Cell b
6.7263
Å
Cell c
6.7263
Å
α angle
98.86
°
β angle
98.86
°
γ angle
98.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SiO12
Pr
6.00 · 31.6%
Si
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-3.3809
eV/atom
Corrected total energy
-157.8613
eV
Raw total energy
-149.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0758
Total magnetisation
2.1370
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Pr2SiO5 Pr2O3 PrO2

Computed at

2022-04-13 03:56:55.178286

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: agm003687656).

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 agm003687656
data_agm003687656
_cell_length_a     6.72626
_cell_length_b     6.72626
_cell_length_c     6.72626
_cell_angle_alpha  98.86288
_cell_angle_beta   98.86288
_cell_angle_gamma  98.86288
_cell_volume       292.12045
_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 0.70113 0.85801 0.39449 1.00000
  Pr2 Pr 0.60551 0.29887 0.14199 1.00000
  Pr3 Pr 0.14199 0.60551 0.29887 1.00000
  Pr4 Pr 0.29887 0.14199 0.60551 1.00000
  Pr5 Pr 0.39449 0.70113 0.85801 1.00000
  Pr6 Pr 0.85801 0.39449 0.70113 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82287 0.55544 0.40489 1.00000
  O2 O 0.40489 0.82287 0.55544 1.00000
  O3 O 0.55544 0.40489 0.82287 1.00000
  O4 O 0.17713 0.44456 0.59511 1.00000
  O5 O 0.59511 0.17713 0.44456 1.00000
  O6 O 0.44456 0.59511 0.17713 1.00000
  O7 O 0.06445 0.97281 0.26990 1.00000
  O8 O 0.02719 0.73010 0.93555 1.00000
  O9 O 0.73010 0.93555 0.02719 1.00000
  O10 O 0.93555 0.02719 0.73010 1.00000
  O11 O 0.97281 0.26990 0.06445 1.00000
  O12 O 0.26990 0.06445 0.97281 1.00000
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