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Na3(SbTe2)2

Alexandria ALEX

Alex-ID: agm005649815 · Space group: C2/c (#15)

Basic Information

Formula
Na3(SbTe2)2
Alex-ID
agm005649815
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
652.25
ų
Cell a
9.1381
Å
Cell b
8.7984
Å
Cell c
10.1138
Å
α angle
115.78
°
β angle
114.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(SbTe2)2
Na
6.00 · 33.3%
Sb
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.4365
eV/atom
Corrected total energy
-57.3948
eV
Raw total energy
-57.3948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1187_spg15

Decomposition

Sb16Te3 NaSbTe2 Na2Te

Computed at

2023-06-27 12:26:06.834073

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: agm005649815).

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 agm005649815
data_agm005649815
_cell_length_a     9.13806
_cell_length_b     8.79843
_cell_length_c     10.11384
_cell_angle_alpha  115.78318
_cell_angle_beta   114.15214
_cell_angle_gamma  90.00016
_cell_volume       652.24810
_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 0.09770 0.84756 0.81722 1.00000
  Na2 Na 0.40230 0.03034 0.18278 1.00000
  Na3 Na 0.90230 0.15244 0.18278 1.00000
  Na4 Na 0.59770 0.96966 0.81722 1.00000
  Na5 Na 0.75000 0.51668 0.00000 1.00000
  Na6 Na 0.25000 0.48332 1.00000 1.00000
  Sb1 Sb 0.71224 0.47988 0.45606 1.00000
  Sb2 Sb 0.78776 0.02382 0.54394 1.00000
  Sb3 Sb 0.28776 0.52012 0.54394 1.00000
  Sb4 Sb 0.21224 0.97618 0.45606 1.00000
  Te1 Te 0.43972 0.71218 0.89108 1.00000
  Te2 Te 0.06028 0.82110 0.10892 1.00000
  Te3 Te 0.56028 0.28782 0.10892 1.00000
  Te4 Te 0.93972 0.17890 0.89108 1.00000
  Te5 Te 0.97663 0.74381 0.45616 1.00000
  Te6 Te 0.52337 0.28765 0.54384 1.00000
  Te7 Te 0.02337 0.25619 0.54384 1.00000
  Te8 Te 0.47663 0.71235 0.45616 1.00000
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