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Fe2Te2I7

Alexandria ALEX

Alex-ID: agm005569014 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Te2I7
Alex-ID
agm005569014
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
602.30
ų
Cell a
7.5366
Å
Cell b
7.5366
Å
Cell c
16.5222
Å
α angle
110.81
°
β angle
110.81
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Te2I7
Fe
2.00 · 18.2%
Te
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1046
eV/atom
Formation energy
-0.0422
eV/atom
Corrected total energy
-34.5241
eV
Raw total energy
-34.5241
eV

Electronic Structure

Indirect band gap
0.0469
eV
Direct band gap
0.0765
eV
DOS at Fermi level
6.1601
Total magnetisation
8.8123
μB

Additional Information

Prototype ID

A2B2C7_743_spg12

Decomposition

TeI4 FeTe2 FeI2

Computed at

2023-06-04 15:51:55.814500

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: agm005569014).

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 agm005569014
data_agm005569014
_cell_length_a     7.53659
_cell_length_b     7.53659
_cell_length_c     16.52222
_cell_angle_alpha  110.80633
_cell_angle_beta   110.80627
_cell_angle_gamma  117.82946
_cell_volume       602.30460
_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 0.56998 0.56998 0.29780 1.00000
  Fe2 Fe 0.43002 0.43002 0.70220 1.00000
  Te1 Te 0.60760 0.39240 0.00000 1.00000
  Te2 Te 0.39240 0.60760 1.00000 1.00000
  I1 I 0.30612 0.61896 0.80753 1.00000
  I2 I 0.38104 0.69388 0.19247 1.00000
  I3 I 0.69388 0.38104 0.19247 1.00000
  I4 I 0.61896 0.30612 0.80753 1.00000
  I5 I 0.00000 0.00000 0.50000 1.00000
  I6 I 0.26541 0.26541 0.30791 1.00000
  I7 I 0.73459 0.73459 0.69209 1.00000
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