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NaTeAsO

Alexandria ALEX

Alex-ID: agm005191306 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaTeAsO
Alex-ID
agm005191306
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.81
ų
Cell a
4.8596
Å
Cell b
4.8596
Å
Cell c
11.0603
Å
α angle
77.31
°
β angle
77.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTeAsO
Na
2.00 · 25.0%
Te
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-0.8959
eV/atom
Corrected total energy
-35.3045
eV
Raw total energy
-33.8999
eV

Electronic Structure

Indirect band gap
0.7562
eV
Direct band gap
1.1242
eV
DOS at Fermi level
-0.0650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1566_spg166

Decomposition

Te3As2 NaTe3 Na3AsO4 As

Computed at

2022-07-10 16:06:01.424030

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: agm005191306).

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 agm005191306
data_agm005191306
_cell_length_a     4.85961
_cell_length_b     4.85961
_cell_length_c     11.06032
_cell_angle_alpha  77.30937
_cell_angle_beta   77.30937
_cell_angle_gamma  60.00000
_cell_volume       218.80539
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.60724 0.60724 0.17829 1.00000
  Te2 Te 0.39276 0.39276 0.82171 1.00000
  As1 As 0.75276 0.75276 0.74171 1.00000
  As2 As 0.24724 0.24724 0.25829 1.00000
  O1 O 0.19466 0.19466 0.41603 1.00000
  O2 O 0.80534 0.80534 0.58397 1.00000
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