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NbAg(TeO4)2

Alexandria ALEX

Alex-ID: agm004874483 · Space group: C2/m (#12)

Basic Information

Formula
NbAg(TeO4)2
Alex-ID
agm004874483
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.95
ų
Cell a
5.6328
Å
Cell b
7.3510
Å
Cell c
7.0508
Å
α angle
40.99
°
β angle
66.46
°
γ angle
67.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAg(TeO4)2
Nb
1.00 · 8.3%
Ag
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-1.5874
eV/atom
Corrected total energy
-77.9190
eV
Raw total energy
-72.3007
eV

Electronic Structure

Indirect band gap
0.8897
eV
Direct band gap
0.8897
eV
DOS at Fermi level
-0.0895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_938_spg12

Decomposition

Te2O5 AgTeO3 Nb2O5

Computed at

2023-01-04 18:41:28.548978

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: agm004874483).

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 agm004874483
data_agm004874483
_cell_length_a     5.63285
_cell_length_b     7.35096
_cell_length_c     7.05078
_cell_angle_alpha  40.99413
_cell_angle_beta   66.45630
_cell_angle_gamma  67.47186
_cell_volume       173.94623
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.28760 0.21484 0.20996 1.00000
  Te2 Te 0.71240 0.78516 0.79004 1.00000
  O1 O 0.95900 0.43127 0.65073 1.00000
  O2 O 0.68029 0.45118 0.18824 1.00000
  O3 O 0.04100 0.56873 0.34927 1.00000
  O4 O 0.31971 0.54882 0.81176 1.00000
  O5 O 0.63795 0.02576 0.20048 1.00000
  O6 O 0.36205 0.97424 0.79952 1.00000
  O7 O 0.13581 0.02576 0.20048 1.00000
  O8 O 0.86419 0.97424 0.79952 1.00000
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