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Ba(Cu4Te3)2

Alexandria ALEX

Alex-ID: agm071582091 · Space group: R-3 (#148)

Basic Information

Formula
Ba(Cu4Te3)2
Alex-ID
agm071582091
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
352.77
ų
Cell a
7.1813
Å
Cell b
7.1813
Å
Cell c
7.1813
Å
α angle
99.60
°
β angle
99.60
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cu4Te3)2
Ba
1.00 · 6.7%
Cu
8.00 · 53.3%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.2140
eV/atom
Corrected total energy
-57.2618
eV
Raw total energy
-57.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_99_spg148

Decomposition

CuTe Cu BaTe

Computed at

2024-10-05 23:46:27.892683

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: agm071582091).

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 agm071582091
data_agm071582091
_cell_length_a     7.18130
_cell_length_b     7.18130
_cell_length_c     7.18130
_cell_angle_alpha  99.59699
_cell_angle_beta   99.59699
_cell_angle_gamma  99.59699
_cell_volume       352.77376
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.63184 0.63184 0.63184 1.00000
  Cu2 Cu 0.36816 0.36816 0.36816 1.00000
  Cu3 Cu 0.39648 0.48219 0.81813 1.00000
  Cu4 Cu 0.48219 0.81813 0.39648 1.00000
  Cu5 Cu 0.81813 0.39648 0.48219 1.00000
  Cu6 Cu 0.60352 0.51781 0.18187 1.00000
  Cu7 Cu 0.51781 0.18187 0.60352 1.00000
  Cu8 Cu 0.18187 0.60352 0.51781 1.00000
  Te1 Te 0.88133 0.75944 0.43386 1.00000
  Te2 Te 0.75944 0.43386 0.88133 1.00000
  Te3 Te 0.43386 0.88133 0.75944 1.00000
  Te4 Te 0.11867 0.24056 0.56614 1.00000
  Te5 Te 0.24056 0.56614 0.11867 1.00000
  Te6 Te 0.56614 0.11867 0.24056 1.00000
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