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FeCo2Te

Alexandria ALEX

Alex-ID: agm002829633 · Space group: I-42d (#122)

Basic Information

Formula
FeCo2Te
Alex-ID
agm002829633
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
124.29
ų
Cell a
3.8714
Å
Cell b
3.8714
Å
Cell c
8.7325
Å
α angle
77.19
°
β angle
77.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2Te
Te
2.00 · 25.0%
Co
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6099
eV/atom
Formation energy
0.5125
eV/atom
Corrected total energy
-47.6040
eV
Raw total energy
-47.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5518
Total magnetisation
11.1728
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

FeCo CoTe2 Co

Computed at

2017-01-11 02:16:37

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: agm002829633).

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 agm002829633
data_agm002829633
_cell_length_a     3.87142
_cell_length_b     3.87142
_cell_length_c     8.73254
_cell_angle_alpha  77.19307
_cell_angle_beta   77.19307
_cell_angle_gamma  90.00000
_cell_volume       124.28529
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.58709 0.12500 0.25000 1.00000
  Co2 Co 0.16291 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.41291 0.75000 1.00000
  Co4 Co 0.87500 0.83709 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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