Navigation

HEAS Data Platform · Materials Science Database

YFeTe2

Alexandria ALEX

Alex-ID: agm002830751 · Space group: I-42d (#122)

Basic Information

Formula
YFeTe2
Alex-ID
agm002830751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
246.78
ų
Cell a
6.3414
Å
Cell b
6.3414
Å
Cell c
7.6005
Å
α angle
65.34
°
β angle
65.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFeTe2
Y
2.00 · 25.0%
Te
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7216
eV/atom
Formation energy
-0.2086
eV/atom
Corrected total energy
-44.0874
eV
Raw total energy
-44.0874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.1573
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeTe2 Y2Te3 Fe

Computed at

2015-03-27 13:54:55

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: agm002830751).

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 agm002830751
data_agm002830751
_cell_length_a     6.34139
_cell_length_b     6.34139
_cell_length_c     7.60052
_cell_angle_alpha  65.34408
_cell_angle_beta   65.34408
_cell_angle_gamma  90.00000
_cell_volume       246.78399
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.55737 0.12500 0.25000 1.00000
  Te2 Te 0.19263 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.44263 0.75000 1.00000
  Te4 Te 0.87500 0.80737 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
Get direct link