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Ba8GaCu4

Alexandria ALEX

Alex-ID: agm097614864 · Space group: Pm (#6)

Basic Information

Formula
Ba8GaCu4
Alex-ID
agm097614864
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
533.69
ų
Cell a
4.5550
Å
Cell b
11.0699
Å
Cell c
11.1788
Å
α angle
71.23
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GaCu4
Ba
8.00 · 61.5%
Ga
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-34.9310
eV
Raw total energy
-34.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9463
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

Ba4Ga BaCu

Computed at

2025-06-21 05:55:03

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: agm097614864).

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 agm097614864
data_agm097614864
_cell_length_a     4.55502
_cell_length_b     11.06988
_cell_length_c     11.17875
_cell_angle_alpha  71.22910
_cell_angle_beta   90.04843
_cell_angle_gamma  89.99773
_cell_volume       533.69231
_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 0.38543 0.35235 0.04465 1.00000
  Ba2 Ba 0.38445 0.73672 0.18624 1.00000
  Ba3 Ba 0.38450 0.64576 0.58024 1.00000
  Ba4 Ba 0.38510 0.99146 0.69686 1.00000
  Ba5 Ba 0.88596 0.02300 0.28285 1.00000
  Ba6 Ba 0.38395 0.34697 0.40040 1.00000
  Ba7 Ba 0.88580 0.27273 0.76906 1.00000
  Ba8 Ba 0.88588 0.68956 0.89839 1.00000
  Ga1 Ga 0.38467 0.05722 0.99013 1.00000
  Cu1 Cu 0.88411 0.97601 0.97743 1.00000
  Cu2 Cu 0.88279 0.49669 0.19379 1.00000
  Cu3 Cu 0.88328 0.56412 0.38947 1.00000
  Cu4 Cu 0.88409 0.84741 0.59049 1.00000
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