Navigation

HEAS Data Platform · Materials Science Database

Sr2Pr2Cu2RuO10

Alexandria ALEX

Alex-ID: agm010482186 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Pr2Cu2RuO10
Alex-ID
agm010482186
Elements
5
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.17
ų
Cell a
14.9566
Å
Cell b
14.9566
Å
Cell c
14.9566
Å
α angle
164.93
°
β angle
164.93
°
γ angle
21.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2Cu2RuO10
Sr
2.00 · 11.8%
Pr
2.00 · 11.8%
Cu
2.00 · 11.8%
Ru
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-2.3937
eV/atom
Corrected total energy
-120.8171
eV
Raw total energy
-113.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4507
Total magnetisation
1.9283
μB

Additional Information

Prototype ID

AB2C2D2E10_52_spg139

Decomposition

Pr(CuO2)2 Sr4Ru2O9 Pr2O3

Computed at

2024-05-12 12:42:44.943285

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: agm010482186).

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 agm010482186
data_agm010482186
_cell_length_a     14.95659
_cell_length_b     14.95659
_cell_length_c     14.95659
_cell_angle_alpha  164.92885
_cell_angle_beta   164.92885
_cell_angle_gamma  21.37619
_cell_volume       226.17227
_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 0.91939 0.91939 0.00000 1.00000
  Sr2 Sr 0.08061 0.08061 0.00000 1.00000
  Pr1 Pr 0.20624 0.20624 0.00000 1.00000
  Pr2 Pr 0.79376 0.79376 0.00000 1.00000
  Cu1 Cu 0.35947 0.35947 0.00000 1.00000
  Cu2 Cu 0.64053 0.64053 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  O1 O 0.43436 0.43436 0.00000 1.00000
  O2 O 0.56564 0.56564 0.00000 1.00000
  O3 O 0.85692 0.35692 0.50000 1.00000
  O4 O 0.35692 0.85692 0.50000 1.00000
  O5 O 0.14308 0.64308 0.50000 1.00000
  O6 O 0.64308 0.14308 0.50000 1.00000
  O7 O 0.75000 0.25000 0.50000 1.00000
  O8 O 0.25000 0.75000 0.50000 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
Get direct link