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Nd2GaNiO6

Alexandria ALEX

Alex-ID: agm004967902 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd2GaNiO6
Alex-ID
agm004967902
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
236.27
ų
Cell a
5.4083
Å
Cell b
5.5030
Å
Cell c
7.9415
Å
α angle
90.00
°
β angle
88.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2GaNiO6
Nd
4.00 · 20.0%
Ga
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-2.6637
eV/atom
Corrected total energy
-149.4886
eV
Raw total energy
-136.7331
eV

Electronic Structure

Indirect band gap
0.3620
eV
Direct band gap
0.6389
eV
DOS at Fermi level
-0.1413
Total magnetisation
1.9977
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

NdO2 Nd3GaO6 Nd3Ga5O12 NiO

Computed at

2022-07-30 23:13:53.625804

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: agm004967902).

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 agm004967902
data_agm004967902
_cell_length_a     5.40828
_cell_length_b     5.50302
_cell_length_c     7.94148
_cell_angle_alpha  90.00000
_cell_angle_beta   88.44921
_cell_angle_gamma  90.00000
_cell_volume       236.26693
_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
  Nd1 Nd 0.01347 0.95097 0.25306 1.00000
  Nd2 Nd 0.51347 0.54903 0.75306 1.00000
  Nd3 Nd 0.98653 0.04903 0.74694 1.00000
  Nd4 Nd 0.48653 0.45097 0.24694 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 0.29428 0.71460 0.04579 1.00000
  O2 O 0.79428 0.78540 0.54579 1.00000
  O3 O 0.70572 0.28540 0.95421 1.00000
  O4 O 0.20572 0.21460 0.45421 1.00000
  O5 O 0.28217 0.70619 0.45088 1.00000
  O6 O 0.78217 0.79381 0.95088 1.00000
  O7 O 0.71783 0.29381 0.54912 1.00000
  O8 O 0.21783 0.20619 0.04912 1.00000
  O9 O 0.91622 0.51676 0.23954 1.00000
  O10 O 0.41622 0.98324 0.73954 1.00000
  O11 O 0.08378 0.48324 0.76046 1.00000
  O12 O 0.58378 0.01676 0.26046 1.00000
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