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NaTe2As

Alexandria ALEX

Alex-ID: agm005665696 · Space group: P2/c (#13)

Basic Information

Formula
NaTe2As
Alex-ID
agm005665696
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
512.87
ų
Cell a
6.3052
Å
Cell b
6.4172
Å
Cell c
12.7310
Å
α angle
95.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTe2As
Na
4.00 · 25.0%
Te
8.00 · 50.0%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.3529
eV/atom
Corrected total energy
-54.6535
eV
Raw total energy
-54.6535
eV

Electronic Structure

Indirect band gap
0.6887
eV
Direct band gap
0.8468
eV
DOS at Fermi level
-0.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_153_spg13

Decomposition

NaTe3 Na2Te As

Computed at

2023-07-12 07:15:25.282313

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: agm005665696).

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 agm005665696
data_agm005665696
_cell_length_a     6.30517
_cell_length_b     6.41717
_cell_length_c     12.73098
_cell_angle_alpha  95.34852
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       512.87049
_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 0.25789 0.00477 0.38121 1.00000
  Na2 Na 0.74211 0.99523 0.61879 1.00000
  Na3 Na 0.25789 0.49523 0.11879 1.00000
  Na4 Na 0.74211 0.50477 0.88121 1.00000
  Te1 Te 0.78548 0.00545 0.88686 1.00000
  Te2 Te 0.21452 0.99455 0.11314 1.00000
  Te3 Te 0.78548 0.49455 0.61314 1.00000
  Te4 Te 0.21452 0.50545 0.38686 1.00000
  Te5 Te 0.76010 0.46480 0.14595 1.00000
  Te6 Te 0.23990 0.53520 0.85405 1.00000
  Te7 Te 0.76010 0.03520 0.35405 1.00000
  Te8 Te 0.23990 0.96480 0.64595 1.00000
  As1 As 0.20385 0.55185 0.61873 1.00000
  As2 As 0.79615 0.44815 0.38127 1.00000
  As3 As 0.20385 0.94815 0.88127 1.00000
  As4 As 0.79615 0.05185 0.11873 1.00000
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