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Na2Cu5Te4

Alexandria ALEX

Alex-ID: agm003365679 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Cu5Te4
Alex-ID
agm003365679
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
263.40
ų
Cell a
5.1819
Å
Cell b
7.3718
Å
Cell c
7.8076
Å
α angle
83.30
°
β angle
70.62
°
γ angle
69.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu5Te4
Na
2.00 · 18.2%
Cu
5.00 · 45.5%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-0.0983
eV/atom
Corrected total energy
-37.0861
eV
Raw total energy
-37.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_165_spg69

Decomposition

Na2Te CuTe Cu

Computed at

2022-02-05 09:09:00.883765

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: agm003365679).

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 agm003365679
data_agm003365679
_cell_length_a     5.18189
_cell_length_b     7.37185
_cell_length_c     7.80763
_cell_angle_alpha  83.30220
_cell_angle_beta   70.61905
_cell_angle_gamma  69.42309
_cell_volume       263.40119
_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 0.84644 0.00000 0.30712 1.00000
  Na2 Na 0.15356 0.00000 0.69288 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
  Te1 Te 0.48344 0.28516 0.74797 1.00000
  Te2 Te 0.51656 0.71484 0.25203 1.00000
  Te3 Te 0.23140 0.28516 0.25203 1.00000
  Te4 Te 0.76860 0.71484 0.74797 1.00000
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