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Na2CuTe2

Alexandria ALEX

Alex-ID: agm005961575 · Space group: C2/m (#12)

Basic Information

Formula
Na2CuTe2
Alex-ID
agm005961575
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.21
ų
Cell a
4.5373
Å
Cell b
6.2732
Å
Cell c
10.1736
Å
α angle
93.17
°
β angle
77.12
°
γ angle
68.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuTe2
Na
4.00 · 40.0%
Cu
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-31.2623
eV
Raw total energy
-31.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
2.0708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

Na2Te CuTe

Computed at

2023-08-03 23:24:32.244471

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: agm005961575).

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 agm005961575
data_agm005961575
_cell_length_a     4.53729
_cell_length_b     6.27319
_cell_length_c     10.17356
_cell_angle_alpha  93.17083
_cell_angle_beta   77.11503
_cell_angle_gamma  68.79896
_cell_volume       260.21440
_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
  Na1 Na 0.65789 0.33524 0.34899 1.00000
  Na2 Na 0.92454 0.23803 0.91289 1.00000
  Na3 Na 0.34211 0.66476 0.65101 1.00000
  Na4 Na 0.07546 0.76197 0.08711 1.00000
  Cu1 Cu 0.65953 0.02697 0.65397 1.00000
  Cu2 Cu 0.34047 0.97303 0.34603 1.00000
  Te1 Te 0.08123 0.23553 0.60200 1.00000
  Te2 Te 0.67181 0.79185 0.86454 1.00000
  Te3 Te 0.91877 0.76447 0.39800 1.00000
  Te4 Te 0.32819 0.20815 0.13546 1.00000
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