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Fe2TeSe

Alexandria ALEX

Alex-ID: agm002829179 · Space group: I-42d (#122)

Basic Information

Formula
Fe2TeSe
Alex-ID
agm002829179
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
163.80
ų
Cell a
5.4360
Å
Cell b
5.4360
Å
Cell c
6.7453
Å
α angle
66.24
°
β angle
66.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2TeSe
Te
2.00 · 25.0%
Fe
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4306
eV/atom
Formation energy
0.2267
eV/atom
Corrected total energy
-45.3013
eV
Raw total energy
-45.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4456
Total magnetisation
2.2690
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

FeTe2 Fe FeSe

Computed at

2017-01-21 08:55:18

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: agm002829179).

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 agm002829179
data_agm002829179
_cell_length_a     5.43601
_cell_length_b     5.43601
_cell_length_c     6.74533
_cell_angle_alpha  66.23750
_cell_angle_beta   66.23750
_cell_angle_gamma  90.00000
_cell_volume       163.79577
_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
  Fe1 Fe 0.59265 0.12500 0.25000 1.00000
  Fe2 Fe 0.15735 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.40735 0.75000 1.00000
  Fe4 Fe 0.87500 0.84265 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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