Navigation

HEAS Data Platform · Materials Science Database

Fe4Te3

Alexandria ALEX

Alex-ID: agm005485374 · Space group: P6/mmm (#191)

Basic Information

Formula
Fe4Te3
Alex-ID
agm005485374
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
147.89
ų
Cell a
6.2421
Å
Cell b
6.2421
Å
Cell c
4.3826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Te3
Fe
4.00 · 57.1%
Te
3.00 · 42.9%

Energy & Stability

Energy above hull
1.1066
eV/atom
Formation energy
0.9951
eV/atom
Corrected total energy
-36.3099
eV
Raw total energy
-36.3099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1542
Total magnetisation
11.7670
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

FeTe2 Fe

Computed at

2023-03-17 23:08:04.345917

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: agm005485374).

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 agm005485374
data_agm005485374
_cell_length_a     6.24214
_cell_length_b     6.24214
_cell_length_c     4.38263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.88800
_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 0.00000 0.00000 0.24708 1.00000
  Fe2 Fe 0.00000 0.00000 0.75292 1.00000
  Fe3 Fe 0.66667 0.33333 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
Get direct link