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NaGeTe

Alexandria ALEX

Alex-ID: agm003604355 · Space group: C2 (#5)

Basic Information

Formula
NaGeTe
Alex-ID
agm003604355
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
173.78
ų
Cell a
4.4947
Å
Cell b
8.9047
Å
Cell c
7.5445
Å
α angle
139.60
°
β angle
107.40
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGeTe
Na
2.00 · 33.3%
Ge
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-20.2896
eV
Raw total energy
-20.2896
eV

Electronic Structure

Indirect band gap
0.2199
eV
Direct band gap
0.4751
eV
DOS at Fermi level
0.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_790_spg1

Decomposition

Na4Ge2Te5 Na2Te Ge

Computed at

2022-03-08 00:41:14.833603

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: agm003604355).

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 agm003604355
data_agm003604355
_cell_length_a     4.49472
_cell_length_b     8.90466
_cell_length_c     7.54445
_cell_angle_alpha  139.59770
_cell_angle_beta   107.39570
_cell_angle_gamma  89.93550
_cell_volume       173.78426
_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 0.72735 0.50311 0.13779 1.00000
  Na2 Na 0.26216 0.22384 0.20520 1.00000
  Ge1 Ge 0.43678 0.91265 0.31389 1.00000
  Ge2 Ge 0.79533 0.81617 0.03139 1.00000
  Te1 Te 0.52574 0.86396 0.67257 1.00000
  Te2 Te 0.91601 0.36441 0.67271 1.00000
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