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NaV(AgTe2)2

Alexandria ALEX

Alex-ID: agm004774597 · Space group: I-42m (#121)

Basic Information

Formula
NaV(AgTe2)2
Alex-ID
agm004774597
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
266.95
ų
Cell a
7.4895
Å
Cell b
7.4895
Å
Cell c
7.4895
Å
α angle
125.76
°
β angle
125.76
°
γ angle
80.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV(AgTe2)2
Na
1.00 · 12.5%
V
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.2387
eV/atom
Corrected total energy
-30.6163
eV
Raw total energy
-30.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4625
eV
DOS at Fermi level
0.8241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

VTe2 VAg3Te4 NaTe3 NaAgTe

Computed at

2023-02-07 19:21:53.494067

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: agm004774597).

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 agm004774597
data_agm004774597
_cell_length_a     7.48947
_cell_length_b     7.48947
_cell_length_c     7.48947
_cell_angle_alpha  125.75850
_cell_angle_beta   125.75850
_cell_angle_gamma  80.28543
_cell_volume       266.95225
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.66020 0.66020 0.57336 1.00000
  Te2 Te 0.91316 0.33980 1.00000 1.00000
  Te3 Te 0.33980 0.91316 1.00000 1.00000
  Te4 Te 0.08684 0.08684 0.42664 1.00000
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