Nb3(CuTe3)2

Alexandria ALEX

Alex-ID: agm005227646 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Nb3(CuTe3)2

Alex-ID

agm005227646

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

572.33

Å³

Cell a

6.9228

Cell b

8.1244

Cell c

11.7540

α angle

88.28

β angle

104.00

γ angle

116.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb3(CuTe3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.2738

eV/atom

Formation energy

-0.1099

eV/atom

Corrected total energy

-117.1760

Raw total energy

-117.1760

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0221

DOS at Fermi level

15.3694

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_126_spg2

Decomposition

Cu NbTe2

Computed at

2023-05-09 00:28:44.492914

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: agm005227646).

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 agm005227646
data_agm005227646
_cell_length_a     6.92280
_cell_length_b     8.12436
_cell_length_c     11.75401
_cell_angle_alpha  88.27687
_cell_angle_beta   104.00228
_cell_angle_gamma  116.38605
_cell_volume       572.32922
_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
  Nb1 Nb 0.36285 0.98810 0.78607 1.00000
  Nb2 Nb 0.58403 0.69849 0.77668 1.00000
  Nb3 Nb 0.21392 0.60504 0.09367 1.00000
  Nb4 Nb 0.78608 0.39496 0.90633 1.00000
  Nb5 Nb 0.41597 0.30151 0.22332 1.00000
  Nb6 Nb 0.63715 0.01190 0.21393 1.00000
  Cu1 Cu 0.59090 0.91734 0.46303 1.00000
  Cu2 Cu 0.80217 0.10288 0.80284 1.00000
  Cu3 Cu 0.19783 0.89712 0.19716 1.00000
  Cu4 Cu 0.40910 0.08266 0.53697 1.00000
  Te1 Te 0.45323 0.17396 0.02217 1.00000
  Te2 Te 0.50190 0.34349 0.68789 1.00000
  Te3 Te 0.17205 0.41782 0.86140 1.00000
  Te4 Te 0.09314 0.05299 0.34218 1.00000
  Te5 Te 0.72136 0.25457 0.40774 1.00000
  Te6 Te 0.02126 0.77586 0.90109 1.00000
  Te7 Te 0.27864 0.74543 0.59226 1.00000
  Te8 Te 0.97874 0.22414 0.09891 1.00000
  Te9 Te 0.90686 0.94701 0.65782 1.00000
  Te10 Te 0.82795 0.58218 0.13860 1.00000
  Te11 Te 0.49810 0.65651 0.31211 1.00000
  Te12 Te 0.54677 0.82604 0.97783 1.00000

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