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Ba2Ga5Cu

Alexandria ALEX

Alex-ID: agm005991669 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Ga5Cu
Alex-ID
agm005991669
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
392.43
ų
Cell a
4.6530
Å
Cell b
9.2777
Å
Cell c
9.3906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga5Cu
Ba
4.00 · 25.0%
Ga
10.00 · 62.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.3234
eV/atom
Corrected total energy
-51.4779
eV
Raw total energy
-51.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
8.4619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

BaGa4 BaGa2 Cu

Computed at

2023-08-24 12:51:22

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: agm005991669).

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 agm005991669
data_agm005991669
_cell_length_a     4.65299
_cell_length_b     9.27768
_cell_length_c     9.39062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.52267
_cell_volume       392.43102
_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 0.79321 0.58641 0.75000 1.00000
  Ba2 Ba 0.20679 0.41359 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.18366 0.36733 0.89159 1.00000
  Ga2 Ga 0.81634 0.63267 0.10841 1.00000
  Ga3 Ga 0.18366 0.36733 0.60841 1.00000
  Ga4 Ga 0.81634 0.63267 0.39159 1.00000
  Ga5 Ga 0.35681 0.71362 0.98315 1.00000
  Ga6 Ga 0.64319 0.28638 0.01685 1.00000
  Ga7 Ga 0.35681 0.71362 0.51685 1.00000
  Ga8 Ga 0.64319 0.28638 0.48315 1.00000
  Ga9 Ga 0.58047 0.16095 0.75000 1.00000
  Ga10 Ga 0.41953 0.83905 0.25000 1.00000
  Cu1 Cu 0.43442 0.86884 0.75000 1.00000
  Cu2 Cu 0.56558 0.13116 0.25000 1.00000
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