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CuTe5F3

Alexandria ALEX

Alex-ID: agm072191663 · Space group: P1 (#1)

Basic Information

Formula
CuTe5F3
Alex-ID
agm072191663
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.15
ų
Cell a
4.6191
Å
Cell b
8.0912
Å
Cell c
7.8547
Å
α angle
97.22
°
β angle
91.32
°
γ angle
109.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuTe5F3
Cu
1.00 · 11.1%
Te
5.00 · 55.6%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
-0.8875
eV/atom
Corrected total energy
-32.1175
eV
Raw total energy
-32.1175
eV

Electronic Structure

Indirect band gap
0.5027
eV
Direct band gap
0.7180
eV
DOS at Fermi level
-0.2120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1083_spg1

Decomposition

CuTe TeF4 Te

Computed at

2024-09-24 08:22:16.395149

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: agm072191663).

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 agm072191663
data_agm072191663
_cell_length_a     4.61911
_cell_length_b     8.09124
_cell_length_c     7.85469
_cell_angle_alpha  97.22043
_cell_angle_beta   91.31572
_cell_angle_gamma  109.91082
_cell_volume       273.14538
_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
  Cu1 Cu 0.80139 0.94538 0.05867 1.00000
  Te1 Te 0.84114 0.12983 0.57286 1.00000
  Te2 Te 0.09361 0.94421 0.78705 1.00000
  Te3 Te 0.01282 0.74879 0.23176 1.00000
  Te4 Te 0.59782 0.74570 0.51275 1.00000
  Te5 Te 0.25393 0.13472 0.29205 1.00000
  F1 F 0.35024 0.76132 0.02674 1.00000
  F2 F 0.47027 0.46193 0.44005 1.00000
  F3 F 0.57877 0.12810 0.07806 1.00000
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