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BaPrCuIrO6

Alexandria ALEX

Alex-ID: agm011492385 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaPrCuIrO6
Alex-ID
agm011492385
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
268.49
ų
Cell a
6.0411
Å
Cell b
5.7594
Å
Cell c
9.5994
Å
α angle
53.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrCuIrO6
Ba
2.00 · 10.0%
Pr
2.00 · 10.0%
Cu
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-2.1625
eV/atom
Corrected total energy
-142.2047
eV
Raw total energy
-133.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.4251
Total magnetisation
4.3577
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Pr5(IrO6)2 Ba2Pr(CuO2)4 Ba4Ir6O19 Ba3PrIr2O9 CuO

Computed at

2024-04-10 03:18:50.568415

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: agm011492385).

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 agm011492385
data_agm011492385
_cell_length_a     6.04114
_cell_length_b     5.75940
_cell_length_c     9.59937
_cell_angle_alpha  53.50221
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.49117
_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 0.74016 0.24576 0.25313 1.00000
  Ba2 Ba 0.25984 0.24576 0.75313 1.00000
  Pr1 Pr 0.82652 0.73417 0.75459 1.00000
  Pr2 Pr 0.17348 0.73417 0.25459 1.00000
  Cu1 Cu 0.30118 0.49916 0.00401 1.00000
  Cu2 Cu 0.69882 0.49916 0.50401 1.00000
  Ir1 Ir 0.26797 0.00072 0.49847 1.00000
  Ir2 Ir 0.73203 0.00072 0.99847 1.00000
  O1 O 0.27189 0.15433 0.24901 1.00000
  O2 O 0.72811 0.15433 0.74901 1.00000
  O3 O 0.22397 0.78102 0.75297 1.00000
  O4 O 0.77603 0.78102 0.25297 1.00000
  O5 O 0.54491 0.77755 0.54836 1.00000
  O6 O 0.45509 0.77755 0.04836 1.00000
  O7 O 0.01227 0.24148 0.47329 1.00000
  O8 O 0.98772 0.24148 0.97329 1.00000
  O9 O 0.43927 0.34011 0.44775 1.00000
  O10 O 0.56073 0.34011 0.94775 1.00000
  O11 O 0.04189 0.72570 0.51842 1.00000
  O12 O 0.95811 0.72570 0.01842 1.00000
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