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Sr4Pr2BiRuO12

Alexandria ALEX

Alex-ID: agm011385545 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr4Pr2BiRuO12
Alex-ID
agm011385545
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.58
ų
Cell a
6.0103
Å
Cell b
5.9831
Å
Cell c
10.5229
Å
α angle
90.88
°
β angle
106.15
°
γ angle
118.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pr2BiRuO12
Sr
4.00 · 20.0%
Pr
2.00 · 10.0%
Bi
1.00 · 5.0%
Ru
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-2.7445
eV/atom
Corrected total energy
-143.8707
eV
Raw total energy
-135.4432
eV

Electronic Structure

Indirect band gap
0.7494
eV
Direct band gap
0.7648
eV
DOS at Fermi level
-0.1767
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Sr2PrBiO6 Sr4Ru2O9 Pr2O3

Computed at

2025-02-27 17:30:41

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: agm011385545).

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 agm011385545
data_agm011385545
_cell_length_a     6.01033
_cell_length_b     5.98308
_cell_length_c     10.52291
_cell_angle_alpha  90.87590
_cell_angle_beta   106.15267
_cell_angle_gamma  118.76424
_cell_volume       313.58000
_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
  Sr1 Sr 0.21923 0.10226 0.86712 1.00000
  Sr2 Sr 0.24187 0.65654 0.38924 1.00000
  Sr3 Sr 0.75813 0.34346 0.61076 1.00000
  Sr4 Sr 0.78077 0.89774 0.13288 1.00000
  Pr1 Pr 0.49497 0.73783 0.74821 1.00000
  Pr2 Pr 0.50503 0.26217 0.25179 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.83316 0.93426 0.64504 1.00000
  O2 O 0.86799 0.39302 0.17091 1.00000
  O3 O 0.13201 0.60698 0.82909 1.00000
  O4 O 0.16684 0.06574 0.35496 1.00000
  O5 O 0.80201 0.09758 0.92033 1.00000
  O6 O 0.79872 0.62059 0.42765 1.00000
  O7 O 0.20128 0.37941 0.57235 1.00000
  O8 O 0.19799 0.90242 0.07967 1.00000
  O9 O 0.30639 0.96710 0.61456 1.00000
  O10 O 0.35253 0.49003 0.10801 1.00000
  O11 O 0.64747 0.50997 0.89199 1.00000
  O12 O 0.69361 0.03290 0.38544 1.00000
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