Navigation

HEAS Data Platform · Materials Science Database

CsNb(TeO4)2

Alexandria ALEX

Alex-ID: agm004874580 · Space group: C2/m (#12)

Basic Information

Formula
CsNb(TeO4)2
Alex-ID
agm004874580
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.73
ų
Cell a
5.8066
Å
Cell b
5.8605
Å
Cell c
9.3754
Å
α angle
70.15
°
β angle
71.96
°
γ angle
60.30
°

Composition

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

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
-1.8347
eV/atom
Corrected total energy
-78.8919
eV
Raw total energy
-73.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
3.7140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_330_spg12

Decomposition

CsNbTeO6 TeO2

Computed at

2023-01-04 19:39:33.409639

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: agm004874580).

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 agm004874580
data_agm004874580
_cell_length_a     5.80660
_cell_length_b     5.86046
_cell_length_c     9.37538
_cell_angle_alpha  70.15018
_cell_angle_beta   71.96047
_cell_angle_gamma  60.30352
_cell_volume       256.73399
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.30055 0.22429 0.17460 1.00000
  Te2 Te 0.69945 0.77571 0.82540 1.00000
  O1 O 0.81328 0.74880 0.62463 1.00000
  O2 O 0.81848 0.39303 0.97000 1.00000
  O3 O 0.18672 0.25120 0.37537 1.00000
  O4 O 0.18152 0.60697 0.03000 1.00000
  O5 O 0.68132 0.97530 0.16498 1.00000
  O6 O 0.31868 0.02470 0.83502 1.00000
  O7 O 0.17839 0.97530 0.16498 1.00000
  O8 O 0.82161 0.02470 0.83502 1.00000
Get direct link