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Ba3Pr3Ni4O13

Alexandria ALEX

Alex-ID: agm010142801 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3Pr3Ni4O13
Alex-ID
agm010142801
Elements
4
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
322.27
ų
Cell a
10.6769
Å
Cell b
10.6769
Å
Cell c
5.5919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pr3Ni4O13
Ba
3.00 · 13.0%
Pr
3.00 · 13.0%
Ni
4.00 · 17.4%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.3132
eV/atom
Corrected total energy
-160.9151
eV
Raw total energy
-143.1293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
6.0725
Total magnetisation
4.9384
μB

Additional Information

Prototype ID

A3B3C4D13_1_spg38

Decomposition

Ba3Pr2Ni3O10 PrO2 NiO

Computed at

2024-04-08 11:34:45

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: agm010142801).

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 agm010142801
data_agm010142801
_cell_length_a     10.67687
_cell_length_b     10.67687
_cell_length_c     5.59186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.63102
_cell_volume       322.27197
_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 0.68596 0.31404 0.00000 1.00000
  Ba2 Ba 0.99966 0.00034 0.50000 1.00000
  Ba3 Ba 0.50272 0.49728 0.00000 1.00000
  Pr1 Pr 0.17710 0.82290 0.50000 1.00000
  Pr2 Pr 0.32021 0.67979 0.00000 1.00000
  Pr3 Pr 0.82173 0.17827 0.50000 1.00000
  Ni1 Ni 0.90295 0.09705 0.00000 1.00000
  Ni2 Ni 0.09928 0.90072 0.00000 1.00000
  Ni3 Ni 0.38956 0.61044 0.50000 1.00000
  Ni4 Ni 0.61053 0.38947 0.50000 1.00000
  O1 O 0.80896 0.19104 0.00000 1.00000
  O2 O 0.29221 0.70779 0.50000 1.00000
  O3 O 0.70882 0.29118 0.50000 1.00000
  O4 O 0.20390 0.79610 0.00000 1.00000
  O5 O 0.63775 0.84392 0.74366 1.00000
  O6 O 0.15608 0.36225 0.25634 1.00000
  O7 O 0.15608 0.36225 0.74366 1.00000
  O8 O 0.63775 0.84392 0.25634 1.00000
  O9 O 0.84903 0.65375 0.73181 1.00000
  O10 O 0.34625 0.15097 0.26819 1.00000
  O11 O 0.34625 0.15097 0.73181 1.00000
  O12 O 0.84903 0.65375 0.26819 1.00000
  O13 O 0.99817 0.00183 0.00000 1.00000
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