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BaCu2

Alexandria ALEX

Alex-ID: agm005462155 · Space group: Immm (#71)

Basic Information

Formula
BaCu2
Alex-ID
agm005462155
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.15
ų
Cell a
6.8699
Å
Cell b
6.8699
Å
Cell c
6.8699
Å
α angle
145.66
°
β angle
123.05
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2
Ba
2.00 · 33.3%
Cu
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.1002
eV/atom
Corrected total energy
-19.8839
eV
Raw total energy
-19.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1341
eV
DOS at Fermi level
1.9820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

BaCu Cu

Computed at

2023-03-20 16:55:46.911515

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: agm005462155).

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 agm005462155
data_agm005462155
_cell_length_a     6.86990
_cell_length_b     6.86990
_cell_length_c     6.86990
_cell_angle_alpha  145.65654
_cell_angle_beta   123.05035
_cell_angle_gamma  68.21983
_cell_volume       151.14881
_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 0.82971 0.82971 0.00000 1.00000
  Ba2 Ba 0.17029 0.17029 0.00000 1.00000
  Cu1 Cu 0.60243 0.10243 0.50000 1.00000
  Cu2 Cu 0.68181 0.50000 0.18181 1.00000
  Cu3 Cu 0.31819 0.50000 0.81819 1.00000
  Cu4 Cu 0.39757 0.89757 0.50000 1.00000
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