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Ba2PrNdCu2RuO10

Alexandria ALEX

Alex-ID: agm010437589 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Ba2PrNdCu2RuO10
Alex-ID
agm010437589
Elements
6
Sites
17
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
235.88
ų
Cell a
15.3487
Å
Cell b
15.3487
Å
Cell c
15.3487
Å
α angle
165.20
°
β angle
165.20
°
γ angle
20.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PrNdCu2RuO10
Ba
2.00 · 11.8%
Pr
1.00 · 5.9%
Nd
1.00 · 5.9%
Cu
2.00 · 11.8%
Ru
1.00 · 5.9%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-2.3910
eV/atom
Corrected total energy
-121.2265
eV
Raw total energy
-114.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6557
Total magnetisation
1.8010
μB

Additional Information

Prototype ID

ABCD2E2F10_5_spg107

Decomposition

Pr(CuO2)2 Ba2NdRuO6

Computed at

2024-05-28 13:50:36.591964

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: agm010437589).

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 agm010437589
data_agm010437589
_cell_length_a     15.34875
_cell_length_b     15.34875
_cell_length_c     15.34875
_cell_angle_alpha  165.20125
_cell_angle_beta   165.20125
_cell_angle_gamma  20.98760
_cell_volume       235.87542
_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 0.58728 0.58728 0.00000 1.00000
  Ba2 Ba 0.42821 0.42821 0.00000 1.00000
  Pr1 Pr 0.29984 0.29984 0.00000 1.00000
  Nd1 Nd 0.71502 0.71502 0.00000 1.00000
  Cu1 Cu 0.15250 0.15250 0.00000 1.00000
  Cu2 Cu 0.86314 0.86314 0.00000 1.00000
  Ru1 Ru 0.00771 0.00771 0.00000 1.00000
  O1 O 0.07158 0.07158 0.00000 1.00000
  O2 O 0.94379 0.94379 0.00000 1.00000
  O3 O 0.15565 0.65565 0.50000 1.00000
  O4 O 0.65565 0.15565 0.50000 1.00000
  O5 O 0.85981 0.35981 0.50000 1.00000
  O6 O 0.35981 0.85981 0.50000 1.00000
  O7 O 0.25695 0.75695 0.50000 1.00000
  O8 O 0.75695 0.25695 0.50000 1.00000
  O9 O 0.00769 0.50769 0.50000 1.00000
  O10 O 0.50769 0.00769 0.50000 1.00000
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