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NaAgTe2

Alexandria ALEX

Alex-ID: agm005689472 · Space group: P2/c (#13)

Basic Information

Formula
NaAgTe2
Alex-ID
agm005689472
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
471.15
ų
Cell a
6.7580
Å
Cell b
6.3930
Å
Cell c
11.1514
Å
α angle
90.00
°
β angle
102.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgTe2
Na
4.00 · 25.0%
Ag
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-47.3481
eV
Raw total energy
-47.3481
eV

Electronic Structure

Indirect band gap
0.5563
eV
Direct band gap
0.7294
eV
DOS at Fermi level
-0.1817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9263_spg13

Decomposition

NaAgTe Te

Computed at

2023-07-12 07:44:24.413219

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: agm005689472).

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 agm005689472
data_agm005689472
_cell_length_a     6.75804
_cell_length_b     6.39297
_cell_length_c     11.15145
_cell_angle_alpha  90.00000
_cell_angle_beta   102.06425
_cell_angle_gamma  90.00000
_cell_volume       471.14534
_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 0.94324 0.64103 0.62966 1.00000
  Na2 Na 0.05676 0.35897 0.37034 1.00000
  Na3 Na 0.55676 0.64103 0.87034 1.00000
  Na4 Na 0.44324 0.35897 0.12966 1.00000
  Ag1 Ag 0.38760 0.93578 0.36753 1.00000
  Ag2 Ag 0.61240 0.06422 0.63247 1.00000
  Ag3 Ag 0.11240 0.93578 0.13247 1.00000
  Ag4 Ag 0.88760 0.06422 0.86753 1.00000
  Te1 Te 0.91967 0.34033 0.06465 1.00000
  Te2 Te 0.08033 0.65967 0.93535 1.00000
  Te3 Te 0.58033 0.34033 0.43535 1.00000
  Te4 Te 0.41967 0.65967 0.56465 1.00000
  Te5 Te 0.43910 0.13869 0.83870 1.00000
  Te6 Te 0.56090 0.86131 0.16130 1.00000
  Te7 Te 0.06090 0.13869 0.66130 1.00000
  Te8 Te 0.93910 0.86131 0.33870 1.00000
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