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Fe(CuTe2)4

Alexandria ALEX

Alex-ID: agm097499409 · Space group: P1 (#1)

Basic Information

Formula
Fe(CuTe2)4
Alex-ID
agm097499409
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
344.71
ų
Cell a
3.9699
Å
Cell b
10.0478
Å
Cell c
10.1288
Å
α angle
59.42
°
β angle
85.66
°
γ angle
82.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuTe2)4
Fe
1.00 · 7.7%
Cu
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
0.0795
eV/atom
Corrected total energy
-49.2027
eV
Raw total energy
-49.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.8425
Total magnetisation
2.7548
μB

Additional Information

Prototype ID

AB4C8_1604_spg8

Decomposition

CuTe Te FeTe2

Computed at

2025-06-15 08:35:24

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: agm097499409).

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 agm097499409
data_agm097499409
_cell_length_a     3.96987
_cell_length_b     10.04781
_cell_length_c     10.12877
_cell_angle_alpha  59.41522
_cell_angle_beta   85.65831
_cell_angle_gamma  82.35683
_cell_volume       344.70721
_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 0.57821 0.94500 0.14005 1.00000
  Cu1 Cu 0.12337 0.07297 0.90713 1.00000
  Cu2 Cu 0.82622 0.43433 0.01318 1.00000
  Cu3 Cu 0.83456 0.53240 0.50391 1.00000
  Cu4 Cu 0.04205 0.01062 0.45407 1.00000
  Te1 Te 0.00713 0.12687 0.12716 1.00000
  Te2 Te 0.37858 0.65975 0.29396 1.00000
  Te3 Te 0.30932 0.55229 0.82092 1.00000
  Te4 Te 0.48517 0.14733 0.51149 1.00000
  Te5 Te 0.59583 0.83499 0.44653 1.00000
  Te6 Te 0.32240 0.41723 0.19459 1.00000
  Te7 Te 0.31641 0.35508 0.68649 1.00000
  Te8 Te 0.68076 0.91115 0.90053 1.00000
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