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Zn(Fe3Te4)2

Alexandria ALEX

Alex-ID: agm071587900 · Space group: R-3 (#148)

Basic Information

Formula
Zn(Fe3Te4)2
Alex-ID
agm071587900
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
322.98
ų
Cell a
6.8610
Å
Cell b
6.8610
Å
Cell c
6.8610
Å
α angle
90.01
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Fe3Te4)2
Zn
1.00 · 6.7%
Fe
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-77.5235
eV
Raw total energy
-77.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.3258
Total magnetisation
10.4338
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

FeTe2 Fe ZnTe

Computed at

2024-10-06 00:30:55.247811

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: agm071587900).

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 agm071587900
data_agm071587900
_cell_length_a     6.86104
_cell_length_b     6.86104
_cell_length_c     6.86104
_cell_angle_alpha  90.00956
_cell_angle_beta   90.00956
_cell_angle_gamma  90.00956
_cell_volume       322.97576
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.43840 0.74431 0.58276 1.00000
  Fe2 Fe 0.74431 0.58276 0.43840 1.00000
  Fe3 Fe 0.58276 0.43840 0.74431 1.00000
  Fe4 Fe 0.56160 0.25569 0.41724 1.00000
  Fe5 Fe 0.25569 0.41724 0.56160 1.00000
  Fe6 Fe 0.41724 0.56160 0.25569 1.00000
  Te1 Te 0.76333 0.76333 0.76333 1.00000
  Te2 Te 0.23667 0.23667 0.23667 1.00000
  Te3 Te 0.89034 0.25609 0.61021 1.00000
  Te4 Te 0.25609 0.61021 0.89034 1.00000
  Te5 Te 0.61021 0.89034 0.25609 1.00000
  Te6 Te 0.10966 0.74391 0.38979 1.00000
  Te7 Te 0.74391 0.38979 0.10966 1.00000
  Te8 Te 0.38979 0.10966 0.74391 1.00000
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