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Fe6Te2P

Alexandria ALEX

Alex-ID: agm005502891 · Space group: P-62m (#189)

Basic Information

Formula
Fe6Te2P
Alex-ID
agm005502891
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
121.78
ų
Cell a
6.2540
Å
Cell b
6.2540
Å
Cell c
3.5951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6Te2P
Fe
6.00 · 66.7%
Te
2.00 · 22.2%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3147
eV/atom
Formation energy
0.0983
eV/atom
Corrected total energy
-61.5845
eV
Raw total energy
-61.5845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.4291
Total magnetisation
7.6102
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Fe3P FeTe2 Fe

Computed at

2023-03-19 14:33:24.059315

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: agm005502891).

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 agm005502891
data_agm005502891
_cell_length_a     6.25399
_cell_length_b     6.25399
_cell_length_c     3.59514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.77572
_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 0.76375 0.00000 1.00000
  Fe2 Fe 0.23625 0.23625 0.00000 1.00000
  Fe3 Fe 0.76375 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.36623 0.50000 1.00000
  Fe5 Fe 0.63377 0.63377 0.50000 1.00000
  Fe6 Fe 0.36623 0.00000 0.50000 1.00000
  Te1 Te 0.66667 0.33333 0.00000 1.00000
  Te2 Te 0.33333 0.66667 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
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