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GaGe3Te4

Alexandria ALEX

Alex-ID: agm003555293 · Space group: Pmn2_1 (#31)

Basic Information

Formula
GaGe3Te4
Alex-ID
agm003555293
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
490.20
ų
Cell a
6.1762
Å
Cell b
9.2261
Å
Cell c
8.6026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaGe3Te4
Ga
2.00 · 12.5%
Ge
6.00 · 37.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-59.3826
eV
Raw total energy
-59.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

GeTe GaTe

Computed at

2022-03-22 12:56:38.617833

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: agm003555293).

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 agm003555293
data_agm003555293
_cell_length_a     6.17623
_cell_length_b     9.22611
_cell_length_c     8.60263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99986
_cell_volume       490.20028
_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
  Ga1 Ga 0.01842 0.22036 0.00000 1.00000
  Ga2 Ga 0.51842 0.77963 0.50000 1.00000
  Ge1 Ge 0.54666 0.90132 0.00000 1.00000
  Ge2 Ge 0.04238 0.65549 0.18562 1.00000
  Ge3 Ge 0.54238 0.34451 0.31438 1.00000
  Ge4 Ge 0.04665 0.09868 0.50000 1.00000
  Ge5 Ge 0.54238 0.34451 0.68562 1.00000
  Ge6 Ge 0.04238 0.65549 0.81438 1.00000
  Te1 Te 0.09998 0.92822 0.00000 1.00000
  Te2 Te 0.57823 0.23096 0.00000 1.00000
  Te3 Te 0.09362 0.34264 0.28238 1.00000
  Te4 Te 0.59362 0.65735 0.21762 1.00000
  Te5 Te 0.07822 0.76904 0.50000 1.00000
  Te6 Te 0.59998 0.07178 0.50000 1.00000
  Te7 Te 0.59362 0.65735 0.78238 1.00000
  Te8 Te 0.09362 0.34264 0.71762 1.00000
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