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NaCuTe

Alexandria ALEX

Alex-ID: agm005606558 · Space group: C2/m (#12)

Basic Information

Formula
NaCuTe
Alex-ID
agm005606558
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.62
ų
Cell a
4.3168
Å
Cell b
5.3984
Å
Cell c
7.7474
Å
α angle
106.19
°
β angle
89.99
°
γ angle
113.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCuTe
Na
2.00 · 33.3%
Cu
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.4156
eV/atom
Corrected total energy
-19.7351
eV
Raw total energy
-19.7351
eV

Electronic Structure

Indirect band gap
0.1974
eV
Direct band gap
0.1974
eV
DOS at Fermi level
0.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_784_spg8

Decomposition

Na2Te CuTe Cu

Computed at

2023-06-19 11:09:34.815044

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: agm005606558).

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 agm005606558
data_agm005606558
_cell_length_a     4.31684
_cell_length_b     5.39841
_cell_length_c     7.74743
_cell_angle_alpha  106.18862
_cell_angle_beta   89.98978
_cell_angle_gamma  113.59119
_cell_volume       157.61896
_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 0.44067 0.86290 0.18438 1.00000
  Na2 Na 0.94059 0.86273 0.68439 1.00000
  Cu1 Cu 0.65169 0.28492 0.59418 1.00000
  Cu2 Cu 0.22956 0.44060 0.77464 1.00000
  Te1 Te 0.70014 0.38198 0.94950 1.00000
  Te2 Te 0.18118 0.34364 0.41935 1.00000
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