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Ge2TeN2

Alexandria ALEX

Alex-ID: agm005506737 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ge2TeN2
Alex-ID
agm005506737
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
199.29
ų
Cell a
7.0077
Å
Cell b
7.0077
Å
Cell c
5.3093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2TeN2
Ge
4.00 · 40.0%
Te
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
-0.0105
eV/atom
Corrected total energy
-56.6677
eV
Raw total energy
-56.6677
eV

Electronic Structure

Indirect band gap
0.6593
eV
Direct band gap
0.7785
eV
DOS at Fermi level
-0.0751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1020_spg36

Decomposition

GeTe Te Ge3N4

Computed at

2023-03-20 11:29:33.203634

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: agm005506737).

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 agm005506737
data_agm005506737
_cell_length_a     7.00770
_cell_length_b     7.00770
_cell_length_c     5.30925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.14864
_cell_volume       199.29236
_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 0.54370 0.15739 0.38103 1.00000
  Ge2 Ge 0.15739 0.54370 0.38103 1.00000
  Ge3 Ge 0.45630 0.84261 0.88103 1.00000
  Ge4 Ge 0.84261 0.45630 0.88103 1.00000
  Te1 Te 0.76777 0.76777 0.00976 1.00000
  Te2 Te 0.23223 0.23223 0.50976 1.00000
  N1 N 0.62289 0.14911 0.71609 1.00000
  N2 N 0.14911 0.62289 0.71609 1.00000
  N3 N 0.37711 0.85089 0.21609 1.00000
  N4 N 0.85089 0.37711 0.21609 1.00000
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