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BaCuGe3

Alexandria ALEX

Alex-ID: agm003715643 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaCuGe3
Alex-ID
agm003715643
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
237.44
ų
Cell a
5.4706
Å
Cell b
7.0795
Å
Cell c
7.0792
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuGe3
Ba
2.00 · 20.0%
Cu
2.00 · 20.0%
Ge
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2599
eV/atom
Formation energy
-0.0758
eV/atom
Corrected total energy
-40.6272
eV
Raw total energy
-40.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
5.3132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

Ba4Cu3Ge20 BaGe2 Cu

Computed at

2022-04-29 23:56:50.625858

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: agm003715643).

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 agm003715643
data_agm003715643
_cell_length_a     5.47062
_cell_length_b     7.07948
_cell_length_c     7.07922
_cell_angle_alpha  119.99956
_cell_angle_beta   89.99991
_cell_angle_gamma  90.00031
_cell_volume       237.44142
_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 0.74998 0.66674 0.33341 1.00000
  Ba2 Ba 0.25002 0.33326 0.66662 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.66182 0.83093 1.00000
  Ge2 Ge 0.25000 0.83087 0.66184 1.00000
  Ge3 Ge 0.25000 0.33818 0.16907 1.00000
  Ge4 Ge 0.75000 0.16913 0.33816 1.00000
  Ge5 Ge 0.24999 0.83086 0.16899 1.00000
  Ge6 Ge 0.75001 0.16914 0.83101 1.00000
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