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BaPr2InO5

Alexandria ALEX

Alex-ID: agm005146019 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
BaPr2InO5
Alex-ID
agm005146019
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
304.37
ų
Cell a
6.9894
Å
Cell b
6.9894
Å
Cell c
7.9526
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr2InO5
Ba
2.00 · 11.1%
Pr
4.00 · 22.2%
In
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-2.8634
eV/atom
Corrected total energy
-129.6431
eV
Raw total energy
-122.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.8088
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba3In2O6 Pr2O3 In

Computed at

2023-01-17 11:49:35.211073

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: agm005146019).

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 agm005146019
data_agm005146019
_cell_length_a     6.98942
_cell_length_b     6.98942
_cell_length_c     7.95258
_cell_angle_alpha  116.06838
_cell_angle_beta   116.06838
_cell_angle_gamma  90.00000
_cell_volume       304.36576
_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 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.17343 0.32657 0.00000 1.00000
  Pr2 Pr 0.67343 0.17343 0.00000 1.00000
  Pr3 Pr 0.32657 0.82657 1.00000 1.00000
  Pr4 Pr 0.82657 0.67343 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  O1 O 0.97313 0.47313 0.24436 1.00000
  O2 O 0.72876 0.22876 0.75564 1.00000
  O3 O 0.02687 0.52687 0.75564 1.00000
  O4 O 0.22876 0.02687 0.75564 1.00000
  O5 O 0.52687 0.72876 0.75564 1.00000
  O6 O 0.77124 0.97313 0.24436 1.00000
  O7 O 0.47313 0.27124 0.24436 1.00000
  O8 O 0.27124 0.77124 0.24436 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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