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Sr2Pr2MgFe2(RuO6)2

Alexandria ALEX

Alex-ID: agm005221048 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Pr2MgFe2(RuO6)2
Alex-ID
agm005221048
Elements
6
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.32
ų
Cell a
5.5975
Å
Cell b
6.2568
Å
Cell c
7.7763
Å
α angle
88.46
°
β angle
87.92
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2MgFe2(RuO6)2
Sr
2.00 · 9.5%
Pr
2.00 · 9.5%
Mg
1.00 · 4.8%
Fe
2.00 · 9.5%
Ru
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-2.3963
eV/atom
Corrected total energy
-159.8391
eV
Raw total energy
-145.9456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
8.7906
Total magnetisation
12.0384
μB

Additional Information

Prototype ID

AB2C2D2E2F12_6_spg1

Decomposition

Sr2FeRuO6 Sr4FeRuO8 PrFeO3 SrPrMgRuO6 MgO Ru

Computed at

2023-05-08 19:17:42.350947

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: agm005221048).

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 agm005221048
data_agm005221048
_cell_length_a     5.59752
_cell_length_b     6.25677
_cell_length_c     7.77629
_cell_angle_alpha  88.46398
_cell_angle_beta   87.91610
_cell_angle_gamma  83.44949
_cell_volume       270.31720
_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 0.49368 0.56167 0.75271 1.00000
  Sr2 Sr 0.90101 0.87803 0.21698 1.00000
  Pr1 Pr 0.99633 0.08679 0.73991 1.00000
  Pr2 Pr 0.55904 0.42607 0.24877 1.00000
  Mg1 Mg 0.10786 0.21903 0.31657 1.00000
  Fe1 Fe 0.43957 0.97408 0.99213 1.00000
  Fe2 Fe 0.03319 0.57314 0.52395 1.00000
  Ru1 Ru 0.50476 0.99156 0.50457 1.00000
  Ru2 Ru 0.02355 0.50167 0.99781 1.00000
  O1 O 0.59801 0.97746 0.75715 1.00000
  O2 O 0.93559 0.47491 0.75176 1.00000
  O3 O 0.41214 0.03599 0.24615 1.00000
  O4 O 0.11822 0.52308 0.25753 1.00000
  O5 O 0.80351 0.17350 0.44997 1.00000
  O6 O 0.67422 0.68455 0.03935 1.00000
  O7 O 0.17492 0.80835 0.94177 1.00000
  O8 O 0.28891 0.29493 0.52900 1.00000
  O9 O 0.20400 0.81820 0.55002 1.00000
  O10 O 0.33063 0.29658 0.96335 1.00000
  O11 O 0.88154 0.22901 0.07847 1.00000
  O12 O 0.69788 0.68569 0.45875 1.00000
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