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Na8TeO4

Alexandria ALEX

Alex-ID: agm097561598 · Space group: Cm (#8)

Basic Information

Formula
Na8TeO4
Alex-ID
agm097561598
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
256.35
ų
Cell a
4.5064
Å
Cell b
7.8770
Å
Cell c
7.8779
Å
α angle
113.48
°
β angle
88.45
°
γ angle
91.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8TeO4
Na
8.00 · 61.5%
Te
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2076
eV/atom
Formation energy
-1.2378
eV/atom
Corrected total energy
-49.6188
eV
Raw total energy
-46.8096
eV

Electronic Structure

Indirect band gap
0.2789
eV
Direct band gap
0.2789
eV
DOS at Fermi level
0.2794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_850_spg12

Decomposition

Na6TeO6 Na2O Na2Te

Computed at

2025-06-17 19:10:57

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: agm097561598).

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 agm097561598
data_agm097561598
_cell_length_a     4.50644
_cell_length_b     7.87696
_cell_length_c     7.87794
_cell_angle_alpha  113.48162
_cell_angle_beta   88.45466
_cell_angle_gamma  91.54717
_cell_volume       256.35210
_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 0.90624 0.22785 0.35542 1.00000
  Na2 Na 0.49110 0.00826 0.57108 1.00000
  Na3 Na 0.94614 0.68393 0.39267 1.00000
  Na4 Na 0.90647 0.72175 0.84928 1.00000
  Na5 Na 0.49126 0.50580 0.06801 1.00000
  Na6 Na 0.98643 0.24485 0.83160 1.00000
  Na7 Na 0.09827 0.88210 0.19492 1.00000
  Na8 Na 0.38435 0.49352 0.58399 1.00000
  Te1 Te 0.48137 0.07366 0.00341 1.00000
  O1 O 0.93436 0.04809 0.02899 1.00000
  O2 O 0.99636 0.01851 0.50327 1.00000
  O3 O 0.99658 0.57362 0.05825 1.00000
  O4 O 0.88105 0.51806 0.55911 1.00000
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