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Y4Te5

Alexandria ALEX

Alex-ID: agm014124101 · Space group: C2/m (#12)

Basic Information

Formula
Y4Te5
Alex-ID
agm014124101
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.65
ų
Cell a
7.5267
Å
Cell b
7.5267
Å
Cell c
10.6786
Å
α angle
61.37
°
β angle
118.63
°
γ angle
146.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Te5
Y
4.00 · 44.4%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.4098
eV/atom
Corrected total energy
-54.2486
eV
Raw total energy
-54.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
4.0429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_3_spg12

Decomposition

Y5Te6 Y3Te4

Computed at

2024-12-20 18:05:04

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: agm014124101).

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 agm014124101
data_agm014124101
_cell_length_a     7.52667
_cell_length_b     7.52667
_cell_length_c     10.67861
_cell_angle_alpha  61.37053
_cell_angle_beta   118.62947
_cell_angle_gamma  146.42368
_cell_volume       289.65159
_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 0.70089 0.29911 0.80794 1.00000
  Y2 Y 0.29911 0.70089 0.19206 1.00000
  Y3 Y 0.10246 0.89754 0.40184 1.00000
  Y4 Y 0.89754 0.10246 0.59816 1.00000
  Te1 Te 0.30499 0.69501 0.70929 1.00000
  Te2 Te 0.09572 0.90428 0.90002 1.00000
  Te3 Te 0.69501 0.30499 0.29071 1.00000
  Te4 Te 0.90428 0.09572 0.09998 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
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