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Ba3(CuSb)4

Alexandria ALEX

Alex-ID: agm009908705 · Space group: I-43m (#217)

Basic Information

Formula
Ba3(CuSb)4
Alex-ID
agm009908705
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
297.91
ų
Cell a
7.2873
Å
Cell b
7.2873
Å
Cell c
7.2873
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(CuSb)4
Ba
3.00 · 27.3%
Cu
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.4550
eV/atom
Corrected total energy
-43.9022
eV
Raw total energy
-43.9022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

BaCuSb Ba(CuSb)2

Computed at

2024-03-25 04:54:28.458856

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: agm009908705).

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 agm009908705
data_agm009908705
_cell_length_a     7.28735
_cell_length_b     7.28735
_cell_length_c     7.28735
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       297.91084
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.23335 1.00000
  Cu2 Cu 0.23335 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.23335 0.00000 1.00000
  Cu4 Cu 0.76665 0.76665 0.76665 1.00000
  Sb1 Sb 0.00000 0.00000 0.61807 1.00000
  Sb2 Sb 0.00000 0.61807 0.00000 1.00000
  Sb3 Sb 0.61807 0.00000 0.00000 1.00000
  Sb4 Sb 0.38193 0.38193 0.38193 1.00000
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