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Na4TaO4

Alexandria ALEX

Alex-ID: agm006037372 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Na4TaO4
Alex-ID
agm006037372
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
349.35
ų
Cell a
8.7115
Å
Cell b
6.3326
Å
Cell c
6.3326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TaO4
Na
8.00 · 44.4%
Ta
2.00 · 11.1%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-2.2089
eV/atom
Corrected total energy
-113.6833
eV
Raw total energy
-108.0649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0736
eV
DOS at Fermi level
4.3393
Total magnetisation
1.1172
μB

Additional Information

Prototype ID

AB4C4_379_spg137

Decomposition

Na3TaO4 Na

Computed at

2023-08-10 23:43:38.460222

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: agm006037372).

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 agm006037372
data_agm006037372
_cell_length_a     8.71155
_cell_length_b     6.33259
_cell_length_c     6.33259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.34818
_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 0.32765 0.25824 0.00000 1.00000
  Na2 Na 0.82765 0.50000 0.75824 1.00000
  Na3 Na 0.32765 0.74176 1.00000 1.00000
  Na4 Na 0.17235 0.24176 0.50000 1.00000
  Na5 Na 0.67235 0.00000 0.74176 1.00000
  Na6 Na 0.17235 0.75824 0.50000 1.00000
  Na7 Na 0.82765 0.50000 0.24176 1.00000
  Na8 Na 0.67235 1.00000 0.25824 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  O1 O 0.63636 0.72979 0.50001 1.00000
  O2 O 0.63636 0.27021 0.49999 1.00000
  O3 O 0.13636 0.00001 0.77021 1.00000
  O4 O 0.86364 0.22979 0.00001 1.00000
  O5 O 0.86364 0.77021 0.99999 1.00000
  O6 O 0.36364 0.50001 0.27021 1.00000
  O7 O 0.36364 0.49999 0.72979 1.00000
  O8 O 0.13636 0.99999 0.22979 1.00000
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