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FeTe

Alexandria ALEX

Alex-ID: agm004444121 · Space group: P6_3/m (#176)

Basic Information

Formula
FeTe
Alex-ID
agm004444121
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
325.54
ų
Cell a
9.9972
Å
Cell b
9.9972
Å
Cell c
3.7612
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTe
Fe
6.00 · 50.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2871
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-67.7414
eV
Raw total energy
-67.7414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.3958
Total magnetisation
12.1267
μB

Additional Information

Prototype ID

AB_2155_spg176

Decomposition

FeTe2 Fe

Computed at

2022-05-30 04:06:03.463032

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: agm004444121).

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 agm004444121
data_agm004444121
_cell_length_a     9.99716
_cell_length_b     9.99716
_cell_length_c     3.76121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       325.54481
_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 0.59105 0.03157 0.25000 1.00000
  Fe2 Fe 0.55948 0.59105 0.75000 1.00000
  Fe3 Fe 0.96843 0.55948 0.25000 1.00000
  Fe4 Fe 0.40895 0.96843 0.75000 1.00000
  Fe5 Fe 0.44052 0.40895 0.25000 1.00000
  Fe6 Fe 0.03157 0.44052 0.75000 1.00000
  Te1 Te 0.86166 0.26897 0.25000 1.00000
  Te2 Te 0.59269 0.86166 0.75000 1.00000
  Te3 Te 0.73103 0.59269 0.25000 1.00000
  Te4 Te 0.13834 0.73103 0.75000 1.00000
  Te5 Te 0.40731 0.13834 0.25000 1.00000
  Te6 Te 0.26897 0.40731 0.75000 1.00000
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