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FeTcTe

Alexandria ALEX

Alex-ID: agm002065151 · Space group: P3m1 (#156)

Basic Information

Formula
FeTcTe
Alex-ID
agm002065151
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
126.43
ų
Cell a
4.1710
Å
Cell b
4.1710
Å
Cell c
8.3917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTcTe
Te
2.00 · 33.3%
Tc
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.0816
eV/atom
Corrected total energy
-43.4510
eV
Raw total energy
-43.4510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0802
eV
DOS at Fermi level
4.2258
Total magnetisation
-0.1425
μB

Additional Information

Prototype ID

ABC_545_spg164

Decomposition

TcTe2 Fe Tc

Computed at

2021-11-10 16:44:53

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: agm002065151).

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 agm002065151
data_agm002065151
_cell_length_a     4.17100
_cell_length_b     4.17100
_cell_length_c     8.39174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.43377
_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 0.33333 0.66667 0.61289 1.00000
  Te2 Te 0.00000 0.00000 0.00304 1.00000
  Tc1 Tc 0.33333 0.66667 0.30520 1.00000
  Tc2 Tc 0.66667 0.33333 0.16865 1.00000
  Fe1 Fe 0.66667 0.33333 0.45265 1.00000
  Fe2 Fe 0.00000 0.00000 0.30644 1.00000
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