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Na3TmIn2O6

Alexandria ALEX

Alex-ID: agm004625504 · Space group: C2/m (#12)

Basic Information

Formula
Na3TmIn2O6
Alex-ID
agm004625504
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.99
ų
Cell a
5.7188
Å
Cell b
5.7188
Å
Cell c
5.8938
Å
α angle
99.27
°
β angle
99.27
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TmIn2O6
Na
3.00 · 25.0%
Tm
1.00 · 8.3%
In
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-2.3779
eV/atom
Corrected total energy
-72.2514
eV
Raw total energy
-68.0377
eV

Electronic Structure

Indirect band gap
2.4173
eV
Direct band gap
2.5227
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaTmO2 NaInO2

Computed at

2022-06-28 12:27:47.997804

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: agm004625504).

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 agm004625504
data_agm004625504
_cell_length_a     5.71876
_cell_length_b     5.71876
_cell_length_c     5.89384
_cell_angle_alpha  99.26648
_cell_angle_beta   99.26648
_cell_angle_gamma  120.02340
_cell_volume       157.99204
_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
  Na1 Na 0.17107 0.82893 0.50000 1.00000
  Na2 Na 0.82893 0.17107 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33351 0.66649 0.00000 1.00000
  In2 In 0.66649 0.33351 0.00000 1.00000
  O1 O 0.92884 0.59290 0.78620 1.00000
  O2 O 0.73539 0.73539 0.21483 1.00000
  O3 O 0.07116 0.40710 0.21380 1.00000
  O4 O 0.59290 0.92884 0.78620 1.00000
  O5 O 0.26461 0.26461 0.78517 1.00000
  O6 O 0.40710 0.07116 0.21380 1.00000
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