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Ba2CdTeO6

Alexandria ALEX

Alex-ID: agm053837366 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2CdTeO6
Alex-ID
agm053837366
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.19
ų
Cell a
5.9897
Å
Cell b
6.0410
Å
Cell c
10.4099
Å
α angle
54.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdTeO6
Ba
4.00 · 20.0%
Cd
2.00 · 10.0%
Te
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3283
eV/atom
Corrected total energy
-121.8853
eV
Raw total energy
-113.4579
eV

Electronic Structure

Indirect band gap
1.0415
eV
Direct band gap
1.0415
eV
DOS at Fermi level
-0.0365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_256_spg146

Decomposition

Ba2CdTeO6

Computed at

2024-09-23 01:12:42.922932

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: agm053837366).

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 agm053837366
data_agm053837366
_cell_length_a     5.98967
_cell_length_b     6.04104
_cell_length_c     10.40994
_cell_angle_alpha  54.37974
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.19434
_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 0.99935 0.75077 0.25025 1.00000
  Ba2 Ba 0.50065 0.75077 0.75025 1.00000
  Ba3 Ba 0.00065 0.24923 0.74975 1.00000
  Ba4 Ba 0.49935 0.24923 0.24975 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72970 0.75168 0.47795 1.00000
  O2 O 0.77030 0.75168 0.97795 1.00000
  O3 O 0.27030 0.24832 0.52205 1.00000
  O4 O 0.22970 0.24832 0.02205 1.00000
  O5 O 0.76754 0.25102 0.02203 1.00000
  O6 O 0.73246 0.25102 0.52203 1.00000
  O7 O 0.23246 0.74898 0.97797 1.00000
  O8 O 0.26754 0.74898 0.47797 1.00000
  O9 O 0.50022 0.68770 0.27012 1.00000
  O10 O 0.99978 0.68770 0.77012 1.00000
  O11 O 0.49978 0.31230 0.72988 1.00000
  O12 O 0.00022 0.31230 0.22988 1.00000
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