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Ba4Sb3

Alexandria ALEX

Alex-ID: agm005486900 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Sb3
Alex-ID
agm005486900
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
330.84
ų
Cell a
14.7252
Å
Cell b
14.7252
Å
Cell c
14.7252
Å
α angle
161.22
°
β angle
161.22
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sb3
Ba
4.00 · 57.1%
Sb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.8817
eV/atom
Corrected total energy
-26.2301
eV
Raw total energy
-26.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_125_spg139

Decomposition

Ba3Sb2 Ba5Sb4

Computed at

2023-03-18 01:45:37.350050

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: agm005486900).

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 agm005486900
data_agm005486900
_cell_length_a     14.72517
_cell_length_b     14.72517
_cell_length_c     14.72517
_cell_angle_alpha  161.21854
_cell_angle_beta   161.21854
_cell_angle_gamma  26.68271
_cell_volume       330.84207
_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 0.19412 0.19412 0.00000 1.00000
  Ba2 Ba 0.80588 0.80588 0.00000 1.00000
  Ba3 Ba 0.43806 0.43806 0.00000 1.00000
  Ba4 Ba 0.56194 0.56194 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.32112 0.32112 0.00000 1.00000
  Sb3 Sb 0.67888 0.67888 0.00000 1.00000
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