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Gd2MgNiO6

Alexandria ALEX

Alex-ID: agm002174879 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Gd2MgNiO6
Alex-ID
agm002174879
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
110.87
ų
Cell a
5.3084
Å
Cell b
5.3085
Å
Cell c
5.3084
Å
α angle
62.16
°
β angle
62.16
°
γ angle
62.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2MgNiO6
Ni
1.00 · 10.0%
Mg
1.00 · 10.0%
Gd
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.7192
eV/atom
Corrected total energy
-92.4816
eV
Raw total energy
-86.1039
eV

Electronic Structure

Indirect band gap
1.4404
eV
Direct band gap
1.7501
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NiO8 Mg2NiO3 MgNiO2 Gd2O3

Computed at

2018-06-09 04:19:42

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: agm002174879).

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 agm002174879
data_agm002174879
_cell_length_a     5.30838
_cell_length_b     5.30848
_cell_length_c     5.30843
_cell_angle_alpha  62.15681
_cell_angle_beta   62.15690
_cell_angle_gamma  62.15658
_cell_volume       110.87194
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Gd1 Gd 0.75594 0.75596 0.75595 1.00000
  Gd2 Gd 0.24406 0.24404 0.24405 1.00000
  O1 O 0.32185 0.77022 0.15728 1.00000
  O2 O 0.77017 0.15728 0.32184 1.00000
  O3 O 0.15726 0.32186 0.77019 1.00000
  O4 O 0.67815 0.22978 0.84272 1.00000
  O5 O 0.84274 0.67814 0.22981 1.00000
  O6 O 0.22983 0.84272 0.67816 1.00000
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