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HEAS Data Platform · Materials Science Database

Er2MgNiO6

Alexandria ALEX

Alex-ID: agm002174877 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Er2MgNiO6
Alex-ID
agm002174877
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
107.93
ų
Cell a
5.2550
Å
Cell b
5.2550
Å
Cell c
5.2549
Å
α angle
62.32
°
β angle
62.32
°
γ angle
62.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2MgNiO6
Ni
1.00 · 10.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-2.7636
eV/atom
Corrected total energy
-73.8896
eV
Raw total energy
-67.5118
eV

Electronic Structure

Indirect band gap
1.5822
eV
Direct band gap
1.9773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

ErO2 MgNiO2

Computed at

2018-06-09 02:09:33

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: agm002174877).

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 agm002174877
data_agm002174877
_cell_length_a     5.25497
_cell_length_b     5.25496
_cell_length_c     5.25495
_cell_angle_alpha  62.32364
_cell_angle_beta   62.32355
_cell_angle_gamma  62.32356
_cell_volume       107.93114
_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 0.33217 0.77636 0.14626 1.00000
  O2 O 0.77636 0.14626 0.33217 1.00000
  O3 O 0.14626 0.33217 0.77635 1.00000
  O4 O 0.66783 0.22364 0.85374 1.00000
  O5 O 0.85374 0.66783 0.22365 1.00000
  O6 O 0.22364 0.85374 0.66783 1.00000
  Er1 Er 0.76262 0.76262 0.76262 1.00000
  Er2 Er 0.23738 0.23738 0.23738 1.00000
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