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NbAgTe4

Alexandria ALEX

Alex-ID: agm005924976 · Space group: C2/c (#15)

Basic Information

Formula
NbAgTe4
Alex-ID
agm005924976
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
320.97
ų
Cell a
6.7103
Å
Cell b
7.0776
Å
Cell c
7.0781
Å
α angle
99.62
°
β angle
99.26
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAgTe4
Nb
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-53.2973
eV
Raw total energy
-53.2973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
4.8008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_298_spg15

Decomposition

NbTe4 NbAg3Te4

Computed at

2023-07-30 18:36:10.496531

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: agm005924976).

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 agm005924976
data_agm005924976
_cell_length_a     6.71033
_cell_length_b     7.07762
_cell_length_c     7.07813
_cell_angle_alpha  99.62176
_cell_angle_beta   99.25718
_cell_angle_gamma  99.25698
_cell_volume       320.97096
_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
  Nb1 Nb 0.75000 0.00071 0.99929 1.00000
  Nb2 Nb 0.24997 0.99929 0.00071 1.00000
  Ag1 Ag 0.25021 0.43047 0.56935 1.00000
  Ag2 Ag 0.74976 0.56953 0.43065 1.00000
  Te1 Te 0.08033 0.32674 0.15825 1.00000
  Te2 Te 0.01595 0.87678 0.29845 1.00000
  Te3 Te 0.41964 0.84171 0.67327 1.00000
  Te4 Te 0.58033 0.15828 0.32673 1.00000
  Te5 Te 0.91965 0.67325 0.84175 1.00000
  Te6 Te 0.51595 0.29844 0.87681 1.00000
  Te7 Te 0.48402 0.70156 0.12319 1.00000
  Te8 Te 0.98403 0.12321 0.70155 1.00000
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