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Na3Hf3AgTe8

Alexandria ALEX

Alex-ID: agm004697371 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na3Hf3AgTe8
Alex-ID
agm004697371
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.08
ų
Cell a
8.3311
Å
Cell b
8.3306
Å
Cell c
8.9996
Å
α angle
117.59
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Hf3AgTe8
Na
3.00 · 20.0%
Hf
3.00 · 20.0%
Ag
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.7144
eV/atom
Corrected total energy
-72.5183
eV
Raw total energy
-72.5183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.9062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Na2HfTe3 NaHfAgTe3 HfTe2

Computed at

2023-02-08 23:56:33.473668

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: agm004697371).

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 agm004697371
data_agm004697371
_cell_length_a     8.33106
_cell_length_b     8.33062
_cell_length_c     8.99959
_cell_angle_alpha  117.58569
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00174
_cell_volume       457.08215
_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
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25897 0.51793 0.27719 1.00000
  Te2 Te 0.74103 0.48207 0.72281 1.00000
  Te3 Te 0.75433 0.50866 0.28127 1.00000
  Te4 Te 0.24567 0.49134 0.71873 1.00000
  Te5 Te 0.75354 0.02686 0.28089 1.00000
  Te6 Te 0.24646 0.97314 0.71911 1.00000
  Te7 Te 0.27332 0.02686 0.28089 1.00000
  Te8 Te 0.72668 0.97314 0.71911 1.00000
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