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Sr2CaPr2Fe2(RuO6)2

Alexandria ALEX

Alex-ID: agm005261835 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2CaPr2Fe2(RuO6)2
Alex-ID
agm005261835
Elements
6
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.85
ų
Cell a
5.9423
Å
Cell b
6.2975
Å
Cell c
7.7523
Å
α angle
88.60
°
β angle
87.88
°
γ angle
83.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaPr2Fe2(RuO6)2
Sr
2.00 · 9.5%
Ca
1.00 · 4.8%
Pr
2.00 · 9.5%
Fe
2.00 · 9.5%
Ru
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
-2.4341
eV/atom
Corrected total energy
-161.0405
eV
Raw total energy
-147.1470
eV

Electronic Structure

Indirect band gap
0.0861
eV
Direct band gap
0.1168
eV
DOS at Fermi level
5.8078
Total magnetisation
12.0063
μB

Additional Information

Prototype ID

AB2C2D2E2F12_14_spg1

Decomposition

Sr2FeRuO6 Sr6Fe(RuO6)2 PrFeO3 Pr5(RuO6)2 CaO Ru

Computed at

2023-05-08 18:46:28.500883

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: agm005261835).

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 agm005261835
data_agm005261835
_cell_length_a     5.94233
_cell_length_b     6.29753
_cell_length_c     7.75233
_cell_angle_alpha  88.60348
_cell_angle_beta   87.88071
_cell_angle_gamma  83.26269
_cell_volume       287.84816
_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 0.46986 0.56921 0.24868 1.00000
  Sr2 Sr 0.04414 0.93343 0.75358 1.00000
  Ca1 Ca 0.61974 0.70670 0.83720 1.00000
  Pr1 Pr 0.00479 0.07652 0.25295 1.00000
  Pr2 Pr 0.34957 0.37776 0.69236 1.00000
  Fe1 Fe 0.52893 0.09945 0.02799 1.00000
  Fe2 Fe 0.89517 0.51411 0.48165 1.00000
  Ru1 Ru 0.52472 0.99732 0.49421 1.00000
  Ru2 Ru 0.01061 0.50033 0.00987 1.00000
  O1 O 0.42159 0.96859 0.24860 1.00000
  O2 O 0.07754 0.45753 0.26185 1.00000
  O3 O 0.59293 0.05094 0.75873 1.00000
  O4 O 0.95218 0.52792 0.73926 1.00000
  O5 O 0.19799 0.14753 0.52270 1.00000
  O6 O 0.29014 0.63309 0.95099 1.00000
  O7 O 0.84672 0.80718 0.04672 1.00000
  O8 O 0.67215 0.27756 0.44251 1.00000
  O9 O 0.83692 0.83842 0.46176 1.00000
  O10 O 0.74294 0.33438 0.05222 1.00000
  O11 O 0.19812 0.20433 0.96185 1.00000
  O12 O 0.41373 0.71579 0.57100 1.00000
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