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Ba(Cu3Sb2)2

Alexandria ALEX

Alex-ID: agm003661891 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Cu3Sb2)2
Alex-ID
agm003661891
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
229.74
ų
Cell a
6.8354
Å
Cell b
6.8354
Å
Cell c
6.8354
Å
α angle
92.08
°
β angle
118.81
°
γ angle
118.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Cu3Sb2)2
Ba
1.00 · 9.1%
Cu
6.00 · 54.5%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
0.0088
eV/atom
Corrected total energy
-43.2754
eV
Raw total energy
-43.2754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
3.9433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ba(CuSb)2 Sb Cu

Computed at

2022-04-08 10:59:03.612530

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: agm003661891).

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 agm003661891
data_agm003661891
_cell_length_a     6.83544
_cell_length_b     6.83544
_cell_length_c     6.83544
_cell_angle_alpha  92.07910
_cell_angle_beta   118.80698
_cell_angle_gamma  118.80698
_cell_volume       229.73976
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.73692 0.43166 1.00000
  Cu2 Cu 0.00000 0.43166 0.73692 1.00000
  Cu3 Cu 0.69474 0.26308 0.26308 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30526 0.56834 0.56834 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.10907 0.51993 1.00000
  Sb2 Sb 0.58914 0.48007 0.48007 1.00000
  Sb3 Sb 0.00000 0.51993 0.10907 1.00000
  Sb4 Sb 0.41086 0.89093 0.89093 1.00000
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