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NaTbTa4O12

Alexandria ALEX

Alex-ID: agm018375563 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NaTbTa4O12
Alex-ID
agm018375563
Elements
4
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
246.43
ų
Cell a
8.8529
Å
Cell b
8.8529
Å
Cell c
8.8529
Å
α angle
143.29
°
β angle
143.29
°
γ angle
52.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTbTa4O12
Na
1.00 · 5.6%
Tb
1.00 · 5.6%
Ta
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-3.3592
eV/atom
Corrected total energy
-173.3257
eV
Raw total energy
-164.8982
eV

Electronic Structure

Indirect band gap
2.0330
eV
Direct band gap
2.2694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D12_24_spg139

Decomposition

NaTa13O33 Na2Ta4O11 TbTaO4

Computed at

2024-12-07 09:03:03.808875

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: agm018375563).

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 agm018375563
data_agm018375563
_cell_length_a     8.85293
_cell_length_b     8.85293
_cell_length_c     8.85293
_cell_angle_alpha  143.28935
_cell_angle_beta   143.28935
_cell_angle_gamma  52.89131
_cell_volume       246.42685
_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 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.87195 0.37195 0.50000 1.00000
  Ta2 Ta 0.37195 0.87195 0.50000 1.00000
  Ta3 Ta 0.62805 0.12805 0.50000 1.00000
  Ta4 Ta 0.12805 0.62805 0.50000 1.00000
  O1 O 0.64586 0.12905 0.00000 1.00000
  O2 O 0.12905 0.64586 0.00000 1.00000
  O3 O 0.35414 0.87095 0.00000 1.00000
  O4 O 0.87095 0.35414 0.00000 1.00000
  O5 O 0.64586 0.64586 0.51681 1.00000
  O6 O 0.12905 0.12905 0.48319 1.00000
  O7 O 0.35414 0.35414 0.48319 1.00000
  O8 O 0.87095 0.87095 0.51681 1.00000
  O9 O 0.75000 0.25000 0.50000 1.00000
  O10 O 0.25000 0.75000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.50000 1.00000
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