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NaGe2Te

Alexandria ALEX

Alex-ID: agm002108909 · Space group: C2/m (#12)

Basic Information

Formula
NaGe2Te
Alex-ID
agm002108909
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.89
ų
Cell a
5.7616
Å
Cell b
5.8572
Å
Cell c
8.2528
Å
α angle
82.55
°
β angle
89.89
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGe2Te
Na
2.00 · 25.0%
Ge
4.00 · 50.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-28.8827
eV
Raw total energy
-28.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
1.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6058_spg12

Decomposition

Na4Ge2Te5 Na2Te Ge

Computed at

2021-11-11 11:54:51.691424

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: agm002108909).

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 agm002108909
data_agm002108909
_cell_length_a     5.76159
_cell_length_b     5.85717
_cell_length_c     8.25276
_cell_angle_alpha  82.55432
_cell_angle_beta   89.89398
_cell_angle_gamma  60.56407
_cell_volume       239.88712
_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 0.12746 0.24844 0.19769 1.00000
  Na2 Na 0.87254 0.75156 0.80231 1.00000
  Ge1 Ge 0.14698 0.75998 0.45431 1.00000
  Ge2 Ge 0.85302 0.24002 0.54569 1.00000
  Ge3 Ge 0.59313 0.76010 0.45422 1.00000
  Ge4 Ge 0.40687 0.23990 0.54578 1.00000
  Te1 Te 0.81477 0.87221 0.18052 1.00000
  Te2 Te 0.18523 0.12779 0.81948 1.00000
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