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Y6GaTe3Se2

Alexandria ALEX

Alex-ID: agm004599564 · Space group: C2/m (#12)

Basic Information

Formula
Y6GaTe3Se2
Alex-ID
agm004599564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.28
ų
Cell a
7.3000
Å
Cell b
7.3000
Å
Cell c
7.4876
Å
α angle
99.34
°
β angle
99.34
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6GaTe3Se2
Y
6.00 · 50.0%
Ga
1.00 · 8.3%
Te
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.4160
eV/atom
Corrected total energy
-75.2058
eV
Raw total energy
-75.2058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Y4GaSe3 Y2TeSe Y6GaTe5

Computed at

2022-06-27 10:08:30.289207

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: agm004599564).

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 agm004599564
data_agm004599564
_cell_length_a     7.29996
_cell_length_b     7.29996
_cell_length_c     7.48757
_cell_angle_alpha  99.34032
_cell_angle_beta   99.34032
_cell_angle_gamma  119.88659
_cell_volume       327.27910
_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
  Y1 Y 0.92683 0.60188 0.77938 1.00000
  Y2 Y 0.75026 0.75026 0.22249 1.00000
  Y3 Y 0.07317 0.39812 0.22062 1.00000
  Y4 Y 0.60188 0.92683 0.77938 1.00000
  Y5 Y 0.24974 0.24974 0.77751 1.00000
  Y6 Y 0.39812 0.07317 0.22062 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.16983 0.83017 0.50000 1.00000
  Te2 Te 0.83017 0.16983 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.33406 0.66594 0.00000 1.00000
  Se2 Se 0.66594 0.33406 0.00000 1.00000
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