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HEAS Data Platform · Materials Science Database

Tm2MgNiO6

Alexandria ALEX

Alex-ID: agm002174887 · Space group: R-3 (#148)

Basic Information

Formula
Tm2MgNiO6
Alex-ID
agm002174887
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
107.48
ų
Cell a
5.2494
Å
Cell b
5.2494
Å
Cell c
5.2495
Å
α angle
62.27
°
β angle
62.27
°
γ angle
62.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2MgNiO6
Ni
1.00 · 10.0%
Mg
1.00 · 10.0%
Tm
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-2.7704
eV/atom
Corrected total energy
-73.7749
eV
Raw total energy
-67.3971
eV

Electronic Structure

Indirect band gap
1.6003
eV
Direct band gap
1.9783
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

TmO2 MgNiO2

Computed at

2018-06-09 02:50:04

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: agm002174887).

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 agm002174887
data_agm002174887
_cell_length_a     5.24945
_cell_length_b     5.24945
_cell_length_c     5.24945
_cell_angle_alpha  62.27398
_cell_angle_beta   62.27402
_cell_angle_gamma  62.27401
_cell_volume       107.48082
_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
  Tm1 Tm 0.76485 0.76485 0.76485 1.00000
  Tm2 Tm 0.23515 0.23515 0.23515 1.00000
  O1 O 0.33456 0.77826 0.14347 1.00000
  O2 O 0.77826 0.14347 0.33456 1.00000
  O3 O 0.14347 0.33456 0.77827 1.00000
  O4 O 0.66544 0.22174 0.85653 1.00000
  O5 O 0.85653 0.66544 0.22173 1.00000
  O6 O 0.22174 0.85653 0.66544 1.00000
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