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HEAS Data Platform · Materials Science Database

Ce2MgNiO6

Alexandria ALEX

Alex-ID: agm002174875 · Space group: C2/m (#12)

Basic Information

Formula
Ce2MgNiO6
Alex-ID
agm002174875
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.61
ų
Cell a
5.5825
Å
Cell b
5.6105
Å
Cell c
5.5496
Å
α angle
60.40
°
β angle
60.19
°
γ angle
58.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgNiO6
Ni
1.00 · 10.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Ce
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-3.0027
eV/atom
Corrected total energy
-79.0220
eV
Raw total energy
-72.6443
eV

Electronic Structure

Indirect band gap
1.1654
eV
Direct band gap
1.2308
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

CeO2 MgNiO2

Computed at

2018-06-09 07:21:57

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: agm002174875).

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 agm002174875
data_agm002174875
_cell_length_a     5.58251
_cell_length_b     5.61050
_cell_length_c     5.54961
_cell_angle_alpha  60.39799
_cell_angle_beta   60.18627
_cell_angle_gamma  58.14890
_cell_volume       121.61353
_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
  O1 O 0.32818 0.82715 0.17307 1.00000
  O2 O 0.67243 0.17230 0.32888 1.00000
  O3 O 0.11029 0.38985 0.74959 1.00000
  O4 O 0.67182 0.17285 0.82693 1.00000
  O5 O 0.88971 0.61015 0.25041 1.00000
  O6 O 0.32757 0.82770 0.67112 1.00000
  Ce1 Ce 0.72232 0.77892 0.74913 1.00000
  Ce2 Ce 0.27768 0.22108 0.25087 1.00000
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