Cu7Te6(O9F)2

Alexandria ALEX

Alex-ID: agm005277101 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cu7Te6(O9F)2

Alex-ID

agm005277101

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

473.55

Å³

Cell a

5.0563

Cell b

9.8251

Cell c

9.9419

α angle

81.63

β angle

77.31

γ angle

81.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu7Te6(O9F)2

7.00 · 21.2%

6.00 · 18.2%

18.00 · 54.5%

2.00 · 6.1%

Energy & Stability

Energy above hull

0.0421

eV/atom

Formation energy

-1.2880

eV/atom

Corrected total energy

-182.5617

Raw total energy

-169.9205

Electronic Structure

Indirect band gap

0.0812

Direct band gap

0.1417

DOS at Fermi level

2.0482

Total magnetisation

1.1147

μB

Additional Information

Prototype ID

A2B6C7D18_1_spg2

Decomposition

Te2O3F2 CuO TeO2

Computed at

2024-10-07 00:54:19

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: agm005277101).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005277101
data_agm005277101
_cell_length_a     5.05631
_cell_length_b     9.82511
_cell_length_c     9.94195
_cell_angle_alpha  81.63456
_cell_angle_beta   77.31002
_cell_angle_gamma  81.77916
_cell_volume       473.54811
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.56519 0.17901 0.79643 1.00000
  Cu3 Cu 0.43481 0.82099 0.20357 1.00000
  Cu4 Cu 0.81621 0.44046 0.92757 1.00000
  Cu5 Cu 0.18379 0.55954 0.07243 1.00000
  Cu6 Cu 0.88937 0.65080 0.42401 1.00000
  Cu7 Cu 0.11063 0.34920 0.57599 1.00000
  Te1 Te 0.67414 0.77214 0.90411 1.00000
  Te2 Te 0.32586 0.22786 0.09589 1.00000
  Te3 Te 0.40077 0.57451 0.67081 1.00000
  Te4 Te 0.59923 0.42549 0.32919 1.00000
  Te5 Te 0.16353 0.03044 0.64101 1.00000
  Te6 Te 0.83647 0.96956 0.35899 1.00000
  O1 O 0.62714 0.27882 0.94082 1.00000
  O2 O 0.37286 0.72118 0.05918 1.00000
  O3 O 0.06985 0.92592 0.82130 1.00000
  O4 O 0.93015 0.07408 0.17870 1.00000
  O5 O 0.27090 0.12689 0.94868 1.00000
  O6 O 0.72910 0.87311 0.05132 1.00000
  O7 O 0.93778 0.19872 0.69408 1.00000
  O8 O 0.06222 0.80128 0.30592 1.00000
  O9 O 0.55916 0.56960 0.83156 1.00000
  O10 O 0.44084 0.43040 0.16844 1.00000
  O11 O 0.73072 0.49836 0.55333 1.00000
  O12 O 0.26928 0.50164 0.44667 1.00000
  O13 O 0.95823 0.62299 0.93016 1.00000
  O14 O 0.04177 0.37701 0.06984 1.00000
  O15 O 0.23707 0.40793 0.73042 1.00000
  O16 O 0.76293 0.59207 0.26958 1.00000
  O17 O 0.50337 0.08000 0.65409 1.00000
  O18 O 0.49663 0.92000 0.34591 1.00000
  F1 F 0.80114 0.77985 0.57037 1.00000
  F2 F 0.19886 0.22015 0.42963 1.00000

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