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Ba3PrIrRhO9

Alexandria ALEX

Alex-ID: agm011069504 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3PrIrRhO9
Alex-ID
agm011069504
Elements
5
Sites
30
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
471.75
ų
Cell a
6.0143
Å
Cell b
6.0143
Å
Cell c
15.0593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PrIrRhO9
Ba
6.00 · 20.0%
Pr
2.00 · 6.7%
Ir
2.00 · 6.7%
Rh
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.4472
eV/atom
Corrected total energy
-216.1931
eV
Raw total energy
-203.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.2123
Total magnetisation
0.7255
μB

Additional Information

Prototype ID

ABCD3E9_2_spg164

Decomposition

BaRhO3 Ba2PrIrO6

Computed at

2024-12-09 08:59:01

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: agm011069504).

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 agm011069504
data_agm011069504
_cell_length_a     6.01432
_cell_length_b     6.01432
_cell_length_c     15.05927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       471.74591
_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 0.33333 0.66667 0.60466 1.00000
  Ba2 Ba 0.66667 0.33333 0.39534 1.00000
  Ba3 Ba 0.66667 0.33333 0.09465 1.00000
  Ba4 Ba 0.33333 0.66667 0.90535 1.00000
  Ba5 Ba 0.00000 0.00000 0.24457 1.00000
  Ba6 Ba 0.00000 0.00000 0.75543 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.33337 1.00000
  Ir2 Ir 0.66667 0.33333 0.66663 1.00000
  Rh1 Rh 0.66667 0.33333 0.83344 1.00000
  Rh2 Rh 0.33333 0.66667 0.16656 1.00000
  O1 O 0.17800 0.82200 0.09161 1.00000
  O2 O 0.17800 0.35601 0.09161 1.00000
  O3 O 0.64399 0.82200 0.09161 1.00000
  O4 O 0.82200 0.17800 0.90839 1.00000
  O5 O 0.82200 0.64399 0.90839 1.00000
  O6 O 0.35601 0.17800 0.90839 1.00000
  O7 O 0.82066 0.17934 0.59181 1.00000
  O8 O 0.82066 0.64133 0.59181 1.00000
  O9 O 0.35867 0.17934 0.59181 1.00000
  O10 O 0.17934 0.82066 0.40819 1.00000
  O11 O 0.17934 0.35867 0.40819 1.00000
  O12 O 0.64133 0.82066 0.40819 1.00000
  O13 O 0.49040 0.50960 0.25279 1.00000
  O14 O 0.49040 0.98080 0.25279 1.00000
  O15 O 0.01920 0.50960 0.25279 1.00000
  O16 O 0.50960 0.49040 0.74721 1.00000
  O17 O 0.50960 0.01920 0.74721 1.00000
  O18 O 0.98080 0.49040 0.74721 1.00000
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