Navigation

HEAS Data Platform · Materials Science Database

Ba3SrPr2(RuO6)2

Alexandria ALEX

Alex-ID: agm010879902 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba3SrPr2(RuO6)2
Alex-ID
agm010879902
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
315.18
ų
Cell a
6.0410
Å
Cell b
6.0727
Å
Cell c
8.5930
Å
α angle
91.02
°
β angle
90.21
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrPr2(RuO6)2
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Pr
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-2.7353
eV/atom
Corrected total energy
-149.7813
eV
Raw total energy
-141.3538
eV

Electronic Structure

Indirect band gap
0.2460
eV
Direct band gap
0.2460
eV
DOS at Fermi level
1.2681
Total magnetisation
6.0108
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba3SrRu2O9 Pr2O3

Computed at

2024-12-31 16:16:26

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: agm010879902).

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 agm010879902
data_agm010879902
_cell_length_a     6.04097
_cell_length_b     6.07271
_cell_length_c     8.59304
_cell_angle_alpha  91.02451
_cell_angle_beta   90.20518
_cell_angle_gamma  90.28726
_cell_volume       315.17953
_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
  Ba1 Ba 0.74878 0.74655 0.50221 1.00000
  Ba2 Ba 0.25175 0.24202 0.00142 1.00000
  Ba3 Ba 0.25206 0.25215 0.49806 1.00000
  Sr1 Sr 0.73573 0.77161 0.99748 1.00000
  Pr1 Pr 0.75402 0.25326 0.75144 1.00000
  Pr2 Pr 0.24417 0.74684 0.24838 1.00000
  Ru1 Ru 0.74668 0.24901 0.24736 1.00000
  Ru2 Ru 0.25390 0.75064 0.75273 1.00000
  O1 O 0.22147 0.72346 0.52192 1.00000
  O2 O 0.71506 0.20309 0.01927 1.00000
  O3 O 0.01122 0.05523 0.24462 1.00000
  O4 O 0.52186 0.55970 0.75040 1.00000
  O5 O 0.78076 0.28005 0.47798 1.00000
  O6 O 0.29995 0.77865 0.98117 1.00000
  O7 O 0.98782 0.94179 0.76607 1.00000
  O8 O 0.48159 0.44122 0.25440 1.00000
  O9 O 0.44881 0.01204 0.72371 1.00000
  O10 O 0.93181 0.51636 0.21052 1.00000
  O11 O 0.55226 0.98654 0.27437 1.00000
  O12 O 0.06029 0.48980 0.77650 1.00000
Get direct link