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In3(GaTe2)2

Alexandria ALEX

Alex-ID: agm005649704 · Space group: C2/c (#15)

Basic Information

Formula
In3(GaTe2)2
Alex-ID
agm005649704
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
581.74
ų
Cell a
8.5357
Å
Cell b
8.9222
Å
Cell c
8.8907
Å
α angle
120.12
°
β angle
95.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3(GaTe2)2
In
6.00 · 33.3%
Ga
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.1875
eV/atom
Corrected total energy
-57.2438
eV
Raw total energy
-57.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

GaTe In InTe

Computed at

2023-06-27 02:11:10.780006

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: agm005649704).

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 agm005649704
data_agm005649704
_cell_length_a     8.53566
_cell_length_b     8.92224
_cell_length_c     8.89067
_cell_angle_alpha  120.11749
_cell_angle_beta   95.75131
_cell_angle_gamma  90.00010
_cell_volume       581.73710
_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
  In1 In 0.18435 0.80900 0.76475 1.00000
  In2 In 0.31565 0.04425 0.23525 1.00000
  In3 In 0.81565 0.19100 0.23525 1.00000
  In4 In 0.68435 0.95575 0.76475 1.00000
  In5 In 0.75000 0.47024 0.00000 1.00000
  In6 In 0.25000 0.52976 1.00000 1.00000
  Ga1 Ga 0.50971 0.53622 0.38193 1.00000
  Ga2 Ga 0.99029 0.15428 0.61807 1.00000
  Ga3 Ga 0.49029 0.46378 0.61807 1.00000
  Ga4 Ga 0.00971 0.84572 0.38193 1.00000
  Te1 Te 0.52270 0.73167 0.94786 1.00000
  Te2 Te 0.97730 0.78381 0.05214 1.00000
  Te3 Te 0.47730 0.26833 0.05214 1.00000
  Te4 Te 0.02270 0.21619 0.94786 1.00000
  Te5 Te 0.83078 0.62747 0.43285 1.00000
  Te6 Te 0.66923 0.19462 0.56715 1.00000
  Te7 Te 0.16922 0.37253 0.56715 1.00000
  Te8 Te 0.33077 0.80538 0.43285 1.00000
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