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HEAS Data Platform · Materials Science Database

Th2MgNiO6

Alexandria ALEX

Alex-ID: agm002174886 · Space group: R-3 (#148)

Basic Information

Formula
Th2MgNiO6
Alex-ID
agm002174886
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
122.89
ų
Cell a
5.4955
Å
Cell b
5.4956
Å
Cell c
5.4958
Å
α angle
62.10
°
β angle
62.11
°
γ angle
62.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgNiO6
Ni
1.00 · 10.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-3.2160
eV/atom
Corrected total energy
-84.1326
eV
Raw total energy
-77.7548
eV

Electronic Structure

Indirect band gap
3.8879
eV
Direct band gap
3.8879
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

MgNiO2 ThO2

Computed at

2018-06-09 02:29:05

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: agm002174886).

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 agm002174886
data_agm002174886
_cell_length_a     5.49552
_cell_length_b     5.49561
_cell_length_c     5.49584
_cell_angle_alpha  62.10241
_cell_angle_beta   62.11325
_cell_angle_gamma  62.10148
_cell_volume       122.88998
_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 0.35397 0.75138 0.14753 1.00000
  O2 O 0.75105 0.14739 0.35412 1.00000
  O3 O 0.14737 0.35415 0.75157 1.00000
  O4 O 0.64603 0.24862 0.85247 1.00000
  O5 O 0.85263 0.64585 0.24843 1.00000
  O6 O 0.24895 0.85261 0.64588 1.00000
  Th1 Th 0.75282 0.75298 0.75305 1.00000
  Th2 Th 0.24718 0.24702 0.24695 1.00000
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