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FeTe5

Alexandria ALEX

Alex-ID: agm005447397 · Space group: Cm (#8)

Basic Information

Formula
FeTe5
Alex-ID
agm005447397
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.92
ų
Cell a
6.5816
Å
Cell b
6.5816
Å
Cell c
7.8974
Å
α angle
77.25
°
β angle
77.25
°
γ angle
30.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTe5
Fe
1.00 · 16.7%
Te
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-23.5394
eV
Raw total energy
-23.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
3.9207
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

FeTe2 Te

Computed at

2023-03-20 21:01:42.214453

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: agm005447397).

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 agm005447397
data_agm005447397
_cell_length_a     6.58162
_cell_length_b     6.58162
_cell_length_c     7.89739
_cell_angle_alpha  77.25246
_cell_angle_beta   77.25246
_cell_angle_gamma  30.88117
_cell_volume       170.92173
_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 0.98757 0.98757 0.06304 1.00000
  Te1 Te 0.69829 0.69829 0.64384 1.00000
  Te2 Te 0.34654 0.34654 0.21494 1.00000
  Te3 Te 0.46419 0.46419 0.83271 1.00000
  Te4 Te 0.02490 0.02490 0.37489 1.00000
  Te5 Te 0.64518 0.64518 0.03724 1.00000
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