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Na3(GaTe2)2

Alexandria ALEX

Alex-ID: agm005649685 · Space group: C2/c (#15)

Basic Information

Formula
Na3(GaTe2)2
Alex-ID
agm005649685
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
593.17
ų
Cell a
8.1245
Å
Cell b
8.3606
Å
Cell c
9.6820
Å
α angle
115.58
°
β angle
89.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(GaTe2)2
Na
6.00 · 33.3%
Ga
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.5608
eV/atom
Corrected total energy
-55.2585
eV
Raw total energy
-55.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_706_spg15

Decomposition

NaGaTe2 Na2Te GaTe

Computed at

2023-06-27 11:56:58.834134

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: agm005649685).

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 agm005649685
data_agm005649685
_cell_length_a     8.12454
_cell_length_b     8.36063
_cell_length_c     9.68197
_cell_angle_alpha  115.57949
_cell_angle_beta   89.48485
_cell_angle_gamma  90.00002
_cell_volume       593.17157
_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 0.15748 0.79338 0.77182 1.00000
  Na2 Na 0.34252 0.02157 0.22818 1.00000
  Na3 Na 0.84252 0.20662 0.22818 1.00000
  Na4 Na 0.65748 0.97843 0.77182 1.00000
  Na5 Na 0.75000 0.50471 0.00000 1.00000
  Na6 Na 0.25000 0.49529 1.00000 1.00000
  Ga1 Ga 0.51722 0.54930 0.38490 1.00000
  Ga2 Ga 0.98278 0.16441 0.61511 1.00000
  Ga3 Ga 0.48278 0.45070 0.61510 1.00000
  Ga4 Ga 0.01722 0.83559 0.38489 1.00000
  Te1 Te 0.50224 0.70874 0.88632 1.00000
  Te2 Te 0.99776 0.82242 0.11368 1.00000
  Te3 Te 0.49776 0.29126 0.11368 1.00000
  Te4 Te 0.00224 0.17758 0.88632 1.00000
  Te5 Te 0.83186 0.64139 0.48233 1.00000
  Te6 Te 0.66814 0.15907 0.51767 1.00000
  Te7 Te 0.16814 0.35861 0.51767 1.00000
  Te8 Te 0.33186 0.84093 0.48233 1.00000
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