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Ba2CuTe4(HO6)2

Alexandria ALEX

Alex-ID: agm006293108 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba2CuTe4(HO6)2
Alex-ID
agm006293108
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.73
ų
Cell a
5.5056
Å
Cell b
7.3651
Å
Cell c
9.9693
Å
α angle
66.13
°
β angle
75.12
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuTe4(HO6)2
Ba
2.00 · 9.5%
Cu
1.00 · 4.8%
Te
4.00 · 19.0%
H
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.8315
eV/atom
Corrected total energy
-125.0116
eV
Raw total energy
-116.5841
eV

Electronic Structure

Indirect band gap
0.4802
eV
Direct band gap
0.9470
eV
DOS at Fermi level
0.0298
Total magnetisation
1.0101
μB

Additional Information

Prototype ID

AB2C2D4E12_37_spg2

Decomposition

BaTe4O9 Ba3Te4O11 CuO H2O

Computed at

2024-12-19 00:37:57

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: agm006293108).

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 agm006293108
data_agm006293108
_cell_length_a     5.50556
_cell_length_b     7.36511
_cell_length_c     9.96930
_cell_angle_alpha  66.12930
_cell_angle_beta   75.11561
_cell_angle_gamma  77.93818
_cell_volume       354.73198
_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 0.16962 0.18957 0.56067 1.00000
  Ba2 Ba 0.83038 0.81043 0.43933 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.18651 0.51841 0.79542 1.00000
  Te2 Te 0.81349 0.48159 0.20458 1.00000
  Te3 Te 0.61856 0.93986 0.82956 1.00000
  Te4 Te 0.38144 0.06014 0.17044 1.00000
  H1 H 0.64322 0.38058 0.77998 1.00000
  H2 H 0.35678 0.61942 0.22002 1.00000
  O1 O 0.10993 0.78969 0.77038 1.00000
  O2 O 0.89007 0.21031 0.22962 1.00000
  O3 O 0.55907 0.52237 0.75012 1.00000
  O4 O 0.44093 0.47763 0.24988 1.00000
  O5 O 0.14339 0.52801 0.61375 1.00000
  O6 O 0.85661 0.47199 0.38625 1.00000
  O7 O 0.66339 0.03132 0.62118 1.00000
  O8 O 0.33661 0.96868 0.37882 1.00000
  O9 O 0.30044 0.10787 0.85505 1.00000
  O10 O 0.69956 0.89213 0.14495 1.00000
  O11 O 0.80497 0.13005 0.83589 1.00000
  O12 O 0.19503 0.86995 0.16411 1.00000
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