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Na(Te2Au)2

Alexandria ALEX

Alex-ID: agm003459073 · Space group: P1 (#1)

Basic Information

Formula
Na(Te2Au)2
Alex-ID
agm003459073
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
455.10
ų
Cell a
6.1730
Å
Cell b
8.2488
Å
Cell c
10.2591
Å
α angle
109.79
°
β angle
102.31
°
γ angle
102.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Te2Au)2
Na
2.00 · 14.3%
Te
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-43.2590
eV
Raw total energy
-43.2590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
3.9693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1127_spg43

Decomposition

Te2Au Na3Te2Au

Computed at

2022-02-18 04:21:44.057291

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: agm003459073).

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 agm003459073
data_agm003459073
_cell_length_a     6.17296
_cell_length_b     8.24881
_cell_length_c     10.25907
_cell_angle_alpha  109.79245
_cell_angle_beta   102.31093
_cell_angle_gamma  102.78156
_cell_volume       455.10418
_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 0.21768 0.77217 0.49364 1.00000
  Na2 Na 0.97753 0.03497 0.00698 1.00000
  Te1 Te 0.97146 0.18702 0.34681 1.00000
  Te2 Te 0.35604 0.54674 0.22495 1.00000
  Te3 Te 0.91809 0.65868 0.71279 1.00000
  Te4 Te 0.75264 0.08788 0.71331 1.00000
  Te5 Te 0.38123 0.07197 0.27476 1.00000
  Te6 Te 0.28879 0.12401 0.78548 1.00000
  Te7 Te 0.45642 0.69674 0.78870 1.00000
  Te8 Te 0.87403 0.58952 0.15297 1.00000
  Au1 Au 0.62246 0.40222 0.77122 1.00000
  Au2 Au 0.67090 0.85335 0.25937 1.00000
  Au3 Au 0.66150 0.34360 0.24005 1.00000
  Au4 Au 0.10123 0.38111 0.72898 1.00000
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