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NaTeAu

Alexandria ALEX

Alex-ID: agm003598533 · Space group: C2/m (#12)

Basic Information

Formula
NaTeAu
Alex-ID
agm003598533
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.05
ų
Cell a
4.8261
Å
Cell b
7.7360
Å
Cell c
6.0076
Å
α angle
81.14
°
β angle
66.32
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTeAu
Na
2.00 · 33.3%
Te
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.4138
eV/atom
Corrected total energy
-17.9591
eV
Raw total energy
-17.9591
eV

Electronic Structure

Indirect band gap
0.2701
eV
Direct band gap
0.6179
eV
DOS at Fermi level
0.1833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

NaTeAu

Computed at

2022-03-08 01:51:13.745283

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: agm003598533).

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 agm003598533
data_agm003598533
_cell_length_a     4.82611
_cell_length_b     7.73598
_cell_length_c     6.00755
_cell_angle_alpha  81.13559
_cell_angle_beta   66.31738
_cell_angle_gamma  71.82465
_cell_volume       195.04617
_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 0.93363 0.83847 0.29427 1.00000
  Na2 Na 0.06637 0.16153 0.70573 1.00000
  Te1 Te 0.73201 0.28502 0.25096 1.00000
  Te2 Te 0.26799 0.71498 0.74904 1.00000
  Au1 Au 0.34288 0.16219 0.15205 1.00000
  Au2 Au 0.65712 0.83781 0.84795 1.00000
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