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Ba2CuTeO6

Alexandria ALEX

Alex-ID: agm003205802 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba2CuTeO6
Alex-ID
agm003205802
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
142.97
ų
Cell a
6.0086
Å
Cell b
6.0086
Å
Cell c
6.0086
Å
α angle
124.02
°
β angle
124.02
°
γ angle
83.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuTeO6
Ba
2.00 · 20.0%
Cu
1.00 · 10.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-2.1523
eV/atom
Corrected total energy
-62.4189
eV
Raw total energy
-58.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4768
eV
DOS at Fermi level
0.5827
Total magnetisation
0.9434
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CuO BaTeO4 Ba3TeO6

Computed at

2021-12-03 22:29:33.927324

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: agm003205802).

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 agm003205802
data_agm003205802
_cell_length_a     6.00859
_cell_length_b     6.00859
_cell_length_c     6.00859
_cell_angle_alpha  124.01576
_cell_angle_beta   124.01576
_cell_angle_gamma  83.17473
_cell_volume       142.96834
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.28089 0.22304 0.50393 1.00000
  O2 O 0.77696 0.28089 0.05785 1.00000
  O3 O 0.22304 0.71911 0.94215 1.00000
  O4 O 0.71911 0.77696 0.49607 1.00000
  O5 O 0.71594 0.71594 0.00000 1.00000
  O6 O 0.28406 0.28406 0.00000 1.00000
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