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Ag2GeTe3

Alexandria ALEX

Alex-ID: agm005753629 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ag2GeTe3
Alex-ID
agm005753629
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
386.37
ų
Cell a
7.3799
Å
Cell b
7.7709
Å
Cell c
7.7709
Å
α angle
119.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2GeTe3
Ag
4.00 · 33.3%
Ge
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-40.3388
eV
Raw total energy
-40.3388
eV

Electronic Structure

Indirect band gap
0.1304
eV
Direct band gap
0.1304
eV
DOS at Fermi level
1.1184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

Ag2GeTe3

Computed at

2023-08-18 06:07:56.078551

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: agm005753629).

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 agm005753629
data_agm005753629
_cell_length_a     7.37987
_cell_length_b     7.77088
_cell_length_c     7.77088
_cell_angle_alpha  119.88868
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       386.37267
_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
  Ag1 Ag 0.56237 0.82680 0.50028 1.00000
  Ag2 Ag 0.06237 0.49972 0.17320 1.00000
  Ag3 Ag 0.56237 0.50028 0.82680 1.00000
  Ag4 Ag 0.06237 0.17320 0.49972 1.00000
  Ge1 Ge 0.03954 0.83547 0.83547 1.00000
  Ge2 Ge 0.53954 0.16453 0.16453 1.00000
  Te1 Te 0.94049 0.83903 0.51554 1.00000
  Te2 Te 0.44049 0.48446 0.16097 1.00000
  Te3 Te 0.94049 0.51554 0.83903 1.00000
  Te4 Te 0.44049 0.16097 0.48446 1.00000
  Te5 Te 0.41275 0.83991 0.83991 1.00000
  Te6 Te 0.91275 0.16009 0.16009 1.00000
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