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Ba(CuGe)3

Alexandria ALEX

Alex-ID: agm003547653 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba(CuGe)3
Alex-ID
agm003547653
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
310.27
ų
Cell a
6.8213
Å
Cell b
6.8213
Å
Cell c
8.6485
Å
α angle
66.77
°
β angle
66.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CuGe)3
Ba
2.00 · 14.3%
Cu
6.00 · 42.9%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2986
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-55.6857
eV
Raw total energy
-55.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1194
eV
DOS at Fermi level
6.3414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_293_spg148

Decomposition

Ba4Cu3Ge20 BaGe2 Cu

Computed at

2022-03-24 15:51:53.176817

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: agm003547653).

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 agm003547653
data_agm003547653
_cell_length_a     6.82133
_cell_length_b     6.82133
_cell_length_c     8.64850
_cell_angle_alpha  66.77363
_cell_angle_beta   66.77363
_cell_angle_gamma  60.00000
_cell_volume       310.27406
_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 0.31838 0.31838 0.04487 1.00000
  Ba2 Ba 0.68162 0.68162 0.95513 1.00000
  Cu1 Cu 0.07835 0.64720 0.36980 1.00000
  Cu2 Cu 0.90465 0.07835 0.36980 1.00000
  Cu3 Cu 0.64720 0.90465 0.36980 1.00000
  Cu4 Cu 0.35280 0.09535 0.63020 1.00000
  Cu5 Cu 0.09535 0.92165 0.63020 1.00000
  Cu6 Cu 0.92165 0.35280 0.63020 1.00000
  Ge1 Ge 0.50559 0.65735 0.66131 1.00000
  Ge2 Ge 0.65735 0.17575 0.66131 1.00000
  Ge3 Ge 0.17575 0.50559 0.66131 1.00000
  Ge4 Ge 0.82425 0.49441 0.33869 1.00000
  Ge5 Ge 0.34265 0.82425 0.33869 1.00000
  Ge6 Ge 0.49441 0.34265 0.33869 1.00000
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