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GeTeN

Alexandria ALEX

Alex-ID: agm005586572 · Space group: C2/m (#12)

Basic Information

Formula
GeTeN
Alex-ID
agm005586572
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.57
ų
Cell a
4.2666
Å
Cell b
4.2666
Å
Cell c
10.9864
Å
α angle
81.49
°
β angle
81.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTeN
Ge
2.00 · 33.3%
Te
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.1452
eV/atom
Corrected total energy
-32.2944
eV
Raw total energy
-32.2944
eV

Electronic Structure

Indirect band gap
0.7623
eV
Direct band gap
0.7697
eV
DOS at Fermi level
-0.0647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_290_spg139

Decomposition

GeTe Te Ge3N4

Computed at

2023-06-18 01:52:48.050628

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: agm005586572).

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 agm005586572
data_agm005586572
_cell_length_a     4.26664
_cell_length_b     4.26664
_cell_length_c     10.98640
_cell_angle_alpha  81.48951
_cell_angle_beta   81.48951
_cell_angle_gamma  89.98898
_cell_volume       195.57070
_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
  Ge1 Ge 0.79146 0.79146 0.89065 1.00000
  Ge2 Ge 0.20854 0.20854 0.10935 1.00000
  Te1 Te 0.30535 0.30535 0.85549 1.00000
  Te2 Te 0.69465 0.69465 0.14451 1.00000
  N1 N 0.94466 0.94466 0.54743 1.00000
  N2 N 0.05534 0.05534 0.45257 1.00000
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