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Fe2TeOs2

Alexandria ALEX

Alex-ID: agm005409323 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe2TeOs2
Alex-ID
agm005409323
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.86
ų
Cell a
6.9766
Å
Cell b
6.9766
Å
Cell c
6.9766
Å
α angle
151.56
°
β angle
151.56
°
γ angle
40.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2TeOs2
Fe
2.00 · 40.0%
Te
1.00 · 20.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6965
eV/atom
Formation energy
0.6445
eV/atom
Corrected total energy
-39.3041
eV
Raw total energy
-39.3041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.1218
Total magnetisation
2.9839
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Fe FeTe2 Os

Computed at

2023-03-17 15:19:38.677435

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: agm005409323).

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 agm005409323
data_agm005409323
_cell_length_a     6.97657
_cell_length_b     6.97657
_cell_length_c     6.97657
_cell_angle_alpha  151.55865
_cell_angle_beta   151.55865
_cell_angle_gamma  40.65817
_cell_volume       76.86243
_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 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.61022 0.61022 0.00000 1.00000
  Os2 Os 0.38978 0.38978 0.00000 1.00000
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