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NaAg5Te6

Alexandria ALEX

Alex-ID: agm003676872 · Space group: C2/m (#12)

Basic Information

Formula
NaAg5Te6
Alex-ID
agm003676872
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.49
ų
Cell a
7.2196
Å
Cell b
8.5253
Å
Cell c
7.6743
Å
α angle
56.26
°
β angle
75.48
°
γ angle
63.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg5Te6
Na
1.00 · 8.3%
Ag
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-35.6211
eV
Raw total energy
-35.6211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
3.6988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ag2Te NaAgTe Te

Computed at

2022-04-10 00:09:12.394323

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: agm003676872).

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 agm003676872
data_agm003676872
_cell_length_a     7.21955
_cell_length_b     8.52533
_cell_length_c     7.67434
_cell_angle_alpha  56.25872
_cell_angle_beta   75.48028
_cell_angle_gamma  63.16808
_cell_volume       350.49451
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.17255 0.65489 1.00000
  Ag2 Ag 0.00000 0.30743 0.38515 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 1.00000 0.69257 0.61485 1.00000
  Ag5 Ag 0.50000 0.82745 0.34511 1.00000
  Te1 Te 0.76565 0.15971 0.33485 1.00000
  Te2 Te 0.23435 0.50544 0.33485 1.00000
  Te3 Te 0.29201 0.18331 1.00000 1.00000
  Te4 Te 0.70799 0.81669 0.00000 1.00000
  Te5 Te 0.76565 0.49456 0.66515 1.00000
  Te6 Te 0.23435 0.84029 0.66515 1.00000
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