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Na3(GeTe2)2

Alexandria ALEX

Alex-ID: agm005648538 · Space group: C2/c (#15)

Basic Information

Formula
Na3(GeTe2)2
Alex-ID
agm005648538
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
595.09
ų
Cell a
8.8350
Å
Cell b
8.3050
Å
Cell c
9.1116
Å
α angle
117.11
°
β angle
89.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(GeTe2)2
Na
6.00 · 33.3%
Ge
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.4816
eV/atom
Corrected total energy
-60.1861
eV
Raw total energy
-60.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
3.6797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_706_spg15

Decomposition

GeTe Na4Ge2Te5 Ge

Computed at

2023-06-27 11:29:04.385734

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: agm005648538).

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 agm005648538
data_agm005648538
_cell_length_a     8.83504
_cell_length_b     8.30499
_cell_length_c     9.11156
_cell_angle_alpha  117.11249
_cell_angle_beta   89.90466
_cell_angle_gamma  90.00003
_cell_volume       595.09284
_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 0.18549 0.81103 0.77434 1.00000
  Na2 Na 0.31451 0.03669 0.22566 1.00000
  Na3 Na 0.81451 0.18897 0.22566 1.00000
  Na4 Na 0.68549 0.96331 0.77434 1.00000
  Na5 Na 0.75000 0.50106 0.00000 1.00000
  Na6 Na 0.25000 0.49894 1.00000 1.00000
  Ge1 Ge 0.52691 0.55478 0.39187 1.00000
  Ge2 Ge 0.97309 0.16291 0.60813 1.00000
  Ge3 Ge 0.47309 0.44522 0.60813 1.00000
  Ge4 Ge 0.02691 0.83709 0.39187 1.00000
  Te1 Te 0.50572 0.72047 0.90126 1.00000
  Te2 Te 0.99428 0.81921 0.09874 1.00000
  Te3 Te 0.49428 0.27953 0.09874 1.00000
  Te4 Te 0.00572 0.18079 0.90126 1.00000
  Te5 Te 0.83363 0.62753 0.45891 1.00000
  Te6 Te 0.66637 0.16862 0.54109 1.00000
  Te7 Te 0.16637 0.37247 0.54109 1.00000
  Te8 Te 0.33363 0.83138 0.45891 1.00000
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