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NaTi2GaO6

Alexandria ALEX

Alex-ID: agm004974751 · Space group: C2/c (#15)

Basic Information

Formula
NaTi2GaO6
Alex-ID
agm004974751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
287.67
ų
Cell a
6.0568
Å
Cell b
7.2457
Å
Cell c
7.2457
Å
α angle
98.11
°
β angle
74.56
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTi2GaO6
Na
2.00 · 10.0%
Ti
4.00 · 20.0%
Ga
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.9876
eV/atom
Corrected total energy
-159.5274
eV
Raw total energy
-151.0999
eV

Electronic Structure

Indirect band gap
3.5849
eV
Direct band gap
3.6039
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_416_spg15

Decomposition

Na2Ti6O13 NaGaO2 Ga2O3

Computed at

2022-07-30 21:35:32.816543

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: agm004974751).

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 agm004974751
data_agm004974751
_cell_length_a     6.05677
_cell_length_b     7.24574
_cell_length_c     7.24574
_cell_angle_alpha  98.10655
_cell_angle_beta   74.56344
_cell_angle_gamma  74.56344
_cell_volume       287.67333
_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 0.25000 0.89602 0.10398 1.00000
  Na2 Na 0.75000 0.10398 0.89602 1.00000
  Ti1 Ti 0.32344 0.73311 0.57088 1.00000
  Ti2 Ti 0.17656 0.42912 0.26689 1.00000
  Ti3 Ti 0.67656 0.26689 0.42912 1.00000
  Ti4 Ti 0.82344 0.57088 0.73311 1.00000
  Ga1 Ga 0.25000 0.19058 0.80942 1.00000
  Ga2 Ga 0.75000 0.80942 0.19058 1.00000
  O1 O 0.19258 0.94937 0.77653 1.00000
  O2 O 0.30742 0.22347 0.05063 1.00000
  O3 O 0.80742 0.05063 0.22347 1.00000
  O4 O 0.69258 0.77653 0.94937 1.00000
  O5 O 0.45670 0.82395 0.36265 1.00000
  O6 O 0.04330 0.63735 0.17605 1.00000
  O7 O 0.54330 0.17605 0.63735 1.00000
  O8 O 0.95670 0.36265 0.82395 1.00000
  O9 O 0.04235 0.66473 0.57296 1.00000
  O10 O 0.45765 0.42704 0.33527 1.00000
  O11 O 0.95765 0.33527 0.42704 1.00000
  O12 O 0.54235 0.57296 0.66473 1.00000
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