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Fe2Te3

Alexandria ALEX

Alex-ID: agm005506041 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2Te3
Alex-ID
agm005506041
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
218.01
ų
Cell a
7.8788
Å
Cell b
6.7167
Å
Cell c
6.4580
Å
α angle
73.43
°
β angle
54.79
°
γ angle
51.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Te3
Fe
4.00 · 40.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2201
eV/atom
Formation energy
0.0640
eV/atom
Corrected total energy
-52.0606
eV
Raw total energy
-52.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
10.9149
Total magnetisation
5.2008
μB

Additional Information

Prototype ID

A2B3_10_spg43

Decomposition

FeTe2 Fe

Computed at

2023-03-20 05:40:43.162348

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: agm005506041).

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 agm005506041
data_agm005506041
_cell_length_a     7.87885
_cell_length_b     6.71665
_cell_length_c     6.45803
_cell_angle_alpha  73.42818
_cell_angle_beta   54.79373
_cell_angle_gamma  51.77810
_cell_volume       218.01418
_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 0.57910 0.15932 0.98644 1.00000
  Fe2 Fe 0.27515 0.98644 0.15932 1.00000
  Fe3 Fe 0.26356 0.97485 0.67090 1.00000
  Fe4 Fe 0.09068 0.67090 0.97485 1.00000
  Te1 Te 0.64964 0.75109 0.21806 1.00000
  Te2 Te 0.38121 0.21806 0.75109 1.00000
  Te3 Te 0.03194 0.86879 0.60036 1.00000
  Te4 Te 0.49891 0.60036 0.86879 1.00000
  Te5 Te 0.11490 0.38510 0.38510 1.00000
  Te6 Te 0.86490 0.13510 0.13510 1.00000
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