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NaTbTiNbO6F

Alexandria ALEX

Alex-ID: agm010446471 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaTbTiNbO6F
Alex-ID
agm010446471
Elements
6
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
276.45
ų
Cell a
7.3078
Å
Cell b
7.3078
Å
Cell c
7.3078
Å
α angle
121.67
°
β angle
117.92
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTbTiNbO6F
Na
2.00 · 9.1%
Tb
2.00 · 9.1%
Ti
2.00 · 9.1%
Nb
2.00 · 9.1%
O
12.00 · 54.5%
F
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-3.3854
eV/atom
Corrected total energy
-184.6509
eV
Raw total energy
-176.2234
eV

Electronic Structure

Indirect band gap
2.7419
eV
Direct band gap
2.7428
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF6_0_spg74

Decomposition

TiO2 TbNbO4 NaF

Computed at

2024-12-09 02:02:23.215325

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: agm010446471).

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 agm010446471
data_agm010446471
_cell_length_a     7.30782
_cell_length_b     7.30782
_cell_length_c     7.30782
_cell_angle_alpha  121.66837
_cell_angle_beta   117.92012
_cell_angle_gamma  90.38721
_cell_volume       276.44520
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92165 0.67165 0.25000 1.00000
  O2 O 0.31861 0.06861 0.25000 1.00000
  O3 O 0.32032 0.66754 0.23122 1.00000
  O4 O 0.93632 0.08910 0.26878 1.00000
  O5 O 0.32032 0.08910 0.65277 1.00000
  O6 O 0.93632 0.66754 0.84723 1.00000
  O7 O 0.07835 0.32835 0.75000 1.00000
  O8 O 0.68139 0.93139 0.75000 1.00000
  O9 O 0.67968 0.33246 0.76878 1.00000
  O10 O 0.06368 0.91090 0.73122 1.00000
  O11 O 0.67968 0.91090 0.34723 1.00000
  O12 O 0.06368 0.33246 0.15277 1.00000
  F1 F 0.63277 0.38277 0.25000 1.00000
  F2 F 0.36723 0.61723 0.75000 1.00000
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