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Ba2CuSb6

Alexandria ALEX

Alex-ID: agm097585559 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2CuSb6
Alex-ID
agm097585559
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
272.36
ų
Cell a
5.2827
Å
Cell b
5.2827
Å
Cell c
9.7598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuSb6
Ba
2.00 · 22.2%
Cu
1.00 · 11.1%
Sb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
-0.3345
eV/atom
Corrected total energy
-35.7499
eV
Raw total energy
-35.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

BaSb3 Ba(CuSb)2 Sb

Computed at

2025-04-06 20:45:18

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: agm097585559).

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 agm097585559
data_agm097585559
_cell_length_a     5.28265
_cell_length_b     5.28265
_cell_length_c     9.75978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.36070
_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 0.74982 1.00000
  Ba2 Ba 0.00000 0.00000 0.25018 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.69866 1.00000
  Sb2 Sb 0.50000 0.50000 0.30134 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Sb5 Sb 0.50000 0.00000 0.00000 1.00000
  Sb6 Sb 0.50000 0.00000 0.50000 1.00000
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