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YTe

Alexandria ALEX

Alex-ID: agm003975331 · Space group: Cmcm (#63)

Basic Information

Formula
YTe
Alex-ID
agm003975331
Elements
2
Sites
4
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.87
ų
Cell a
6.0663
Å
Cell b
7.9148
Å
Cell c
3.8976
Å
α angle
75.75
°
β angle
71.26
°
γ angle
39.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTe
Te
2.00 · 50.0%
Y
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-1.1839
eV/atom
Corrected total energy
-23.9452
eV
Raw total energy
-23.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.2811
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB_49_spg11

Decomposition

YTe

Computed at

2023-02-26 17:24:13.505946

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: agm003975331).

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 agm003975331
data_agm003975331
_cell_length_a     6.06629
_cell_length_b     7.91482
_cell_length_c     3.89763
_cell_angle_alpha  75.74586
_cell_angle_beta   71.26130
_cell_angle_gamma  39.98231
_cell_volume       113.87263
_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
  Te1 Te 0.98313 0.04191 0.98748 1.00000
  Te2 Te 0.93354 0.54143 0.76252 1.00000
  Y1 Y 0.47418 0.54199 0.49191 1.00000
  Y2 Y 0.44249 0.04134 0.25809 1.00000
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