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CsNbAgTe3

Alexandria ALEX

Alex-ID: agm002294555 · Space group: P2_1/m (#11)

Basic Information

Formula
CsNbAgTe3
Alex-ID
agm002294555
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
406.00
ų
Cell a
4.2361
Å
Cell b
9.5343
Å
Cell c
11.1680
Å
α angle
115.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNbAgTe3
Cs
2.00 · 16.7%
Nb
2.00 · 16.7%
Te
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.4934
eV/atom
Corrected total energy
-52.3258
eV
Raw total energy
-52.3258
eV

Electronic Structure

Indirect band gap
0.1994
eV
Direct band gap
0.2134
eV
DOS at Fermi level
3.2362
Total magnetisation
2.0170
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Cs2NbAgTe4 Ag NbTe2

Computed at

2019-01-04 17:45:42

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: agm002294555).

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 agm002294555
data_agm002294555
_cell_length_a     4.23613
_cell_length_b     9.53432
_cell_length_c     11.16800
_cell_angle_alpha  115.82966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.99622
_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 0.75000 0.25598 0.26757 1.00000
  Cs2 Cs 0.25000 0.74402 0.73243 1.00000
  Nb1 Nb 0.25000 0.29650 0.82649 1.00000
  Nb2 Nb 0.75000 0.70350 0.17351 1.00000
  Te1 Te 0.25000 0.25999 0.56704 1.00000
  Te2 Te 0.75000 0.11950 0.86728 1.00000
  Te3 Te 0.75000 0.52487 0.88233 1.00000
  Te4 Te 0.75000 0.74001 0.43296 1.00000
  Te5 Te 0.25000 0.47513 0.11767 1.00000
  Te6 Te 0.25000 0.88050 0.13272 1.00000
  Ag1 Ag 0.25000 0.92280 0.39583 1.00000
  Ag2 Ag 0.75000 0.07720 0.60417 1.00000
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