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CsNb(AgTe2)2

Alexandria ALEX

Alex-ID: agm004774601 · Space group: I222 (#23)

Basic Information

Formula
CsNb(AgTe2)2
Alex-ID
agm004774601
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
316.92
ų
Cell a
6.8415
Å
Cell b
7.6239
Å
Cell c
7.6239
Å
α angle
81.42
°
β angle
63.34
°
γ angle
63.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNb(AgTe2)2
Cs
1.00 · 12.5%
Nb
1.00 · 12.5%
Ag
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-31.9062
eV
Raw total energy
-31.9062
eV

Electronic Structure

Indirect band gap
0.6947
eV
Direct band gap
0.7344
eV
DOS at Fermi level
-0.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_384_spg23

Decomposition

Cs3Nb2Ag3Te8 NbAg3Te4

Computed at

2023-01-27 08:55:42.616173

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: agm004774601).

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 agm004774601
data_agm004774601
_cell_length_a     6.84151
_cell_length_b     7.62392
_cell_length_c     7.62392
_cell_angle_alpha  81.42477
_cell_angle_beta   63.34052
_cell_angle_gamma  63.34052
_cell_volume       316.92121
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.64224 0.35776 1.00000
  Ag2 Ag 0.50000 0.35776 0.64224 1.00000
  Te1 Te 0.62638 0.52008 0.83826 1.00000
  Te2 Te 0.37362 0.16174 0.47992 1.00000
  Te3 Te 0.98472 0.47992 0.16174 1.00000
  Te4 Te 0.01528 0.83826 0.52008 1.00000
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