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FeTe

Alexandria ALEX

Alex-ID: agm005443176 · Space group: Cm (#8)

Basic Information

Formula
FeTe
Alex-ID
agm005443176
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.03
ų
Cell a
7.1463
Å
Cell b
7.1463
Å
Cell c
5.6809
Å
α angle
66.96
°
β angle
66.96
°
γ angle
31.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTe
Fe
3.00 · 50.0%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2405
eV/atom
Formation energy
0.1104
eV/atom
Corrected total energy
-34.1504
eV
Raw total energy
-34.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.1888
Total magnetisation
7.4137
μB

Additional Information

Prototype ID

AB_3322_spg8

Decomposition

FeTe2 Fe

Computed at

2023-03-24 01:00:14.030091

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: agm005443176).

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 agm005443176
data_agm005443176
_cell_length_a     7.14630
_cell_length_b     7.14630
_cell_length_c     5.68091
_cell_angle_alpha  66.95811
_cell_angle_beta   66.95811
_cell_angle_gamma  31.63937
_cell_volume       139.02707
_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
  Fe1 Fe 0.26180 0.26180 0.31591 1.00000
  Fe2 Fe 0.69587 0.69587 0.62740 1.00000
  Fe3 Fe 0.66881 0.66881 0.22411 1.00000
  Te1 Te 0.89162 0.89162 0.23384 1.00000
  Te2 Te 0.05748 0.05748 0.57291 1.00000
  Te3 Te 0.25775 0.25775 0.85916 1.00000
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