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Pr2GaNiO6

Alexandria ALEX

Alex-ID: agm004967904 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pr2GaNiO6
Alex-ID
agm004967904
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
238.58
ų
Cell a
5.4519
Å
Cell b
5.4909
Å
Cell c
7.9725
Å
α angle
90.00
°
β angle
88.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GaNiO6
Pr
4.00 · 20.0%
Ga
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-2.6478
eV/atom
Corrected total energy
-149.2168
eV
Raw total energy
-136.4613
eV

Electronic Structure

Indirect band gap
0.3333
eV
Direct band gap
0.6413
eV
DOS at Fermi level
-0.0905
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Pr4Ga2O9 Pr3Ga5O12 PrO2 NiO

Computed at

2022-07-30 23:14:54.088335

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: agm004967904).

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 agm004967904
data_agm004967904
_cell_length_a     5.45186
_cell_length_b     5.49086
_cell_length_c     7.97254
_cell_angle_alpha  90.00000
_cell_angle_beta   88.48231
_cell_angle_gamma  90.00000
_cell_volume       238.57716
_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
  Pr1 Pr 0.01155 0.95812 0.25295 1.00000
  Pr2 Pr 0.51155 0.54188 0.75295 1.00000
  Pr3 Pr 0.98845 0.04188 0.74705 1.00000
  Pr4 Pr 0.48845 0.45812 0.24705 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.29005 0.71895 0.04377 1.00000
  O2 O 0.79005 0.78105 0.54377 1.00000
  O3 O 0.70995 0.28105 0.95623 1.00000
  O4 O 0.20995 0.21895 0.45623 1.00000
  O5 O 0.27781 0.71065 0.45345 1.00000
  O6 O 0.77781 0.78935 0.95345 1.00000
  O7 O 0.72219 0.28935 0.54655 1.00000
  O8 O 0.22219 0.21065 0.04655 1.00000
  O9 O 0.92131 0.51319 0.23942 1.00000
  O10 O 0.42131 0.98681 0.73942 1.00000
  O11 O 0.07869 0.48681 0.76058 1.00000
  O12 O 0.57869 0.01319 0.26058 1.00000
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