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Na2(Te2As)3

Alexandria ALEX

Alex-ID: agm005603851 · Space group: C2/m (#12)

Basic Information

Formula
Na2(Te2As)3
Alex-ID
agm005603851
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.56
ų
Cell a
7.0548
Å
Cell b
7.0843
Å
Cell c
8.2448
Å
α angle
81.58
°
β angle
72.90
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(Te2As)3
Na
2.00 · 18.2%
Te
6.00 · 54.5%
As
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.2240
eV/atom
Corrected total energy
-37.9007
eV
Raw total energy
-37.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

NaTe3 As

Computed at

2023-06-12 16:25:46.760784

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: agm005603851).

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 agm005603851
data_agm005603851
_cell_length_a     7.05480
_cell_length_b     7.08429
_cell_length_c     8.24480
_cell_angle_alpha  81.58352
_cell_angle_beta   72.90488
_cell_angle_gamma  60.13764
_cell_volume       341.56064
_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 0.16362 0.67275 0.50000 1.00000
  Na2 Na 0.83638 0.32725 0.50000 1.00000
  Te1 Te 0.40595 0.66755 0.78721 1.00000
  Te2 Te 0.73959 0.00000 0.78426 1.00000
  Te3 Te 0.07350 0.33245 0.78721 1.00000
  Te4 Te 0.26041 0.00000 0.21574 1.00000
  Te5 Te 0.59405 0.33245 0.21279 1.00000
  Te6 Te 0.92650 0.66755 0.21279 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.32803 0.34394 0.00000 1.00000
  As3 As 0.67197 0.65606 0.00000 1.00000
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