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Ba2Cu

Alexandria ALEX

Alex-ID: agm005473076 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba2Cu
Alex-ID
agm005473076
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
246.48
ų
Cell a
6.8464
Å
Cell b
6.8464
Å
Cell c
6.8464
Å
α angle
107.92
°
β angle
107.92
°
γ angle
112.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu
Ba
4.00 · 66.7%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-15.5277
eV
Raw total energy
-15.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8599
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

BaCu Ba

Computed at

2023-03-20 17:21:50.296078

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: agm005473076).

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 agm005473076
data_agm005473076
_cell_length_a     6.84641
_cell_length_b     6.84641
_cell_length_c     6.84641
_cell_angle_alpha  107.92198
_cell_angle_beta   107.92198
_cell_angle_gamma  112.61623
_cell_volume       246.47799
_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 0.18814 0.31186 0.50000 1.00000
  Ba2 Ba 0.81186 0.68814 0.50000 1.00000
  Ba3 Ba 0.68814 0.18814 0.87629 1.00000
  Ba4 Ba 0.31186 0.81186 0.12371 1.00000
  Cu1 Cu 0.75000 0.75000 0.00000 1.00000
  Cu2 Cu 0.25000 0.25000 0.00000 1.00000
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