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Y3GaTe

Alexandria ALEX

Alex-ID: agm005885342 · Space group: Pnma (#62)

Basic Information

Formula
Y3GaTe
Alex-ID
agm005885342
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
562.72
ų
Cell a
4.1043
Å
Cell b
11.7213
Å
Cell c
11.6973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3GaTe
Y
12.00 · 60.0%
Ga
4.00 · 20.0%
Te
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.7756
eV/atom
Corrected total energy
-117.7524
eV
Raw total energy
-117.7524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
23.0952
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_402_spg62

Decomposition

Y5(GaTe)2 Y

Computed at

2023-07-04 00:21:42.942432

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: agm005885342).

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 agm005885342
data_agm005885342
_cell_length_a     4.10426
_cell_length_b     11.72125
_cell_length_c     11.69731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.72277
_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 0.25000 0.28128 0.72918 1.00000
  Y2 Y 0.25000 0.21872 0.22918 1.00000
  Y3 Y 0.75000 0.71872 0.27082 1.00000
  Y4 Y 0.75000 0.78128 0.77082 1.00000
  Y5 Y 0.25000 0.64306 0.54573 1.00000
  Y6 Y 0.25000 0.85694 0.04573 1.00000
  Y7 Y 0.75000 0.35694 0.45427 1.00000
  Y8 Y 0.75000 0.14306 0.95427 1.00000
  Y9 Y 0.75000 0.05663 0.61862 1.00000
  Y10 Y 0.75000 0.44337 0.11862 1.00000
  Y11 Y 0.25000 0.94337 0.38138 1.00000
  Y12 Y 0.25000 0.55663 0.88138 1.00000
  Ga1 Ga 0.25000 0.18240 0.49010 1.00000
  Ga2 Ga 0.25000 0.31760 0.99010 1.00000
  Ga3 Ga 0.75000 0.81760 0.50990 1.00000
  Ga4 Ga 0.75000 0.68240 0.00990 1.00000
  Te1 Te 0.75000 0.49331 0.68548 1.00000
  Te2 Te 0.75000 0.00669 0.18548 1.00000
  Te3 Te 0.25000 0.50669 0.31452 1.00000
  Te4 Te 0.25000 0.99331 0.81452 1.00000
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