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Ba2Cu3Ge5

Alexandria ALEX

Alex-ID: agm003345596 · Space group: Ibam (#72)

Basic Information

Formula
Ba2Cu3Ge5
Alex-ID
agm003345596
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
421.18
ų
Cell a
6.3277
Å
Cell b
8.8181
Å
Cell c
8.8181
Å
α angle
73.07
°
β angle
68.97
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu3Ge5
Ba
4.00 · 20.0%
Cu
6.00 · 30.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.3014
eV/atom
Corrected total energy
-84.8515
eV
Raw total energy
-84.8515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
7.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

Ba4Cu3Ge20 BaGe2 Cu

Computed at

2022-01-30 11:38:51.143064

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: agm003345596).

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 agm003345596
data_agm003345596
_cell_length_a     6.32773
_cell_length_b     8.81806
_cell_length_c     8.81806
_cell_angle_alpha  73.07323
_cell_angle_beta   68.97386
_cell_angle_gamma  68.97386
_cell_volume       421.17801
_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 0.12548 0.62306 0.12598 1.00000
  Ba2 Ba 0.62548 0.12598 0.62306 1.00000
  Ba3 Ba 0.87452 0.37694 0.87402 1.00000
  Ba4 Ba 0.37452 0.87402 0.37694 1.00000
  Cu1 Cu 0.37298 0.50679 0.74726 1.00000
  Cu2 Cu 0.87298 0.74726 0.50679 1.00000
  Cu3 Cu 0.62702 0.49321 0.25274 1.00000
  Cu4 Cu 0.12702 0.25274 0.49321 1.00000
  Cu5 Cu 0.25000 0.00000 0.00000 1.00000
  Cu6 Cu 0.75000 0.00000 0.00000 1.00000
  Ge1 Ge 0.38253 0.24883 0.98612 1.00000
  Ge2 Ge 0.88253 0.98612 0.24883 1.00000
  Ge3 Ge 0.61747 0.75117 0.01388 1.00000
  Ge4 Ge 0.11747 0.01388 0.75117 1.00000
  Ge5 Ge 0.49906 0.75094 0.75094 1.00000
  Ge6 Ge 0.50094 0.24906 0.24906 1.00000
  Ge7 Ge 0.75000 0.50000 0.50000 1.00000
  Ge8 Ge 0.25000 0.50000 0.50000 1.00000
  Ge9 Ge 0.00094 0.24906 0.24906 1.00000
  Ge10 Ge 0.99906 0.75094 0.75094 1.00000
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