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BaNb(TeO4)2

Alexandria ALEX

Alex-ID: agm004874585 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaNb(TeO4)2
Alex-ID
agm004874585
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.55
ų
Cell a
5.4781
Å
Cell b
6.7900
Å
Cell c
7.5629
Å
α angle
49.45
°
β angle
68.77
°
γ angle
66.21
°

Composition

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

Energy & Stability

Energy above hull
0.2069
eV/atom
Formation energy
-2.1464
eV/atom
Corrected total energy
-83.6987
eV
Raw total energy
-78.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2199
eV
DOS at Fermi level
2.3850
Total magnetisation
0.8696
μB

Additional Information

Prototype ID

ABC2D8_892_spg12

Decomposition

Ba2Nb2TeO10 TeO2

Computed at

2023-01-04 19:13:26.767233

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: agm004874585).

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 agm004874585
data_agm004874585
_cell_length_a     5.47810
_cell_length_b     6.79000
_cell_length_c     7.56288
_cell_angle_alpha  49.44662
_cell_angle_beta   68.76646
_cell_angle_gamma  66.20943
_cell_volume       193.54817
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.28063 0.25341 0.18532 1.00000
  Te2 Te 0.71937 0.74659 0.81468 1.00000
  O1 O 0.91987 0.38327 0.77699 1.00000
  O2 O 0.69049 0.48352 0.13550 1.00000
  O3 O 0.08013 0.61673 0.22301 1.00000
  O4 O 0.30951 0.51648 0.86450 1.00000
  O5 O 0.63283 0.00498 0.21001 1.00000
  O6 O 0.36717 0.99502 0.78999 1.00000
  O7 O 0.15218 0.00498 0.21001 1.00000
  O8 O 0.84782 0.99502 0.78999 1.00000
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