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NaTbTaTiO6

Alexandria ALEX

Alex-ID: agm011534050 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaTbTaTiO6
Alex-ID
agm011534050
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.72
ų
Cell a
5.5545
Å
Cell b
5.5545
Å
Cell c
7.8038
Å
α angle
89.95
°
β angle
90.05
°
γ angle
88.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTbTaTiO6
Na
2.00 · 10.0%
Tb
2.00 · 10.0%
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-3.3256
eV/atom
Corrected total energy
-177.4083
eV
Raw total energy
-168.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
6.8009
Total magnetisation
1.7152
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

NaTaO3 Tb2TiO5 TiO

Computed at

2025-01-01 00:45:31

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: agm011534050).

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 agm011534050
data_agm011534050
_cell_length_a     5.55451
_cell_length_b     5.55451
_cell_length_c     7.80382
_cell_angle_alpha  89.95282
_cell_angle_beta   90.04718
_cell_angle_gamma  88.81473
_cell_volume       240.71620
_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 0.25212 0.25212 0.00000 1.00000
  Na2 Na 0.74788 0.74788 0.00000 1.00000
  Tb1 Tb 0.25396 0.25396 0.50000 1.00000
  Tb2 Tb 0.74604 0.74604 0.50000 1.00000
  Ta1 Ta 0.74819 0.25181 0.24135 1.00000
  Ta2 Ta 0.25181 0.74819 0.75865 1.00000
  Ti1 Ti 0.74693 0.25307 0.75015 1.00000
  Ti2 Ti 0.25307 0.74693 0.24985 1.00000
  O1 O 0.00044 0.50177 0.71459 1.00000
  O2 O 0.49823 0.99956 0.71459 1.00000
  O3 O 0.99956 0.49823 0.28541 1.00000
  O4 O 0.50177 0.00044 0.28541 1.00000
  O5 O 0.80393 0.19607 1.00000 1.00000
  O6 O 0.19607 0.80393 0.00000 1.00000
  O7 O 0.00081 0.99919 0.67649 1.00000
  O8 O 0.99919 0.00081 0.32351 1.00000
  O9 O 0.67487 0.32513 0.49972 1.00000
  O10 O 0.32513 0.67487 0.50028 1.00000
  O11 O 0.50016 0.49984 0.80222 1.00000
  O12 O 0.49984 0.50016 0.19778 1.00000
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