Ba5(AlSb3)2

Alexandria ALEX

Alex-ID: agm005658166 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Ba5(AlSb3)2

Alex-ID

agm005658166

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

991.04

Å³

Cell a

4.7464

Cell b

13.5800

Cell c

15.3754

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(AlSb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0337

eV/atom

Formation energy

-0.8071

eV/atom

Corrected total energy

-104.6623

Raw total energy

-104.6623

Electronic Structure

Indirect band gap

0.0537

Direct band gap

0.0537

DOS at Fermi level

2.2954

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_1_spg55

Decomposition

Ba2Sb3 Ba7Al4Sb9 Ba3AlSb3

Computed at

2023-06-19 15:32:25.344523

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: agm005658166).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658166
data_agm005658166
_cell_length_a     4.74644
_cell_length_b     13.57997
_cell_length_c     15.37541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       991.04450
_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 0.50000 0.32902 0.48450 1.00000
  Ba2 Ba 0.50000 0.67098 0.51550 1.00000
  Ba3 Ba 0.50000 0.82902 0.01550 1.00000
  Ba4 Ba 0.50000 0.17098 0.98450 1.00000
  Ba5 Ba 0.50000 0.59213 0.25252 1.00000
  Ba6 Ba 0.50000 0.40787 0.74748 1.00000
  Ba7 Ba 0.50000 0.09213 0.24748 1.00000
  Ba8 Ba 0.50000 0.90787 0.75252 1.00000
  Ba9 Ba 0.50000 0.50000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.32528 0.29582 1.00000
  Al2 Al 0.00000 0.67472 0.70418 1.00000
  Al3 Al 0.00000 0.82528 0.20418 1.00000
  Al4 Al 0.00000 0.17472 0.79582 1.00000
  Sb1 Sb 0.00000 0.16257 0.40245 1.00000
  Sb2 Sb 0.00000 0.83743 0.59755 1.00000
  Sb3 Sb 0.00000 0.66257 0.09755 1.00000
  Sb4 Sb 0.00000 0.33743 0.90245 1.00000
  Sb5 Sb 0.50000 0.34111 0.19613 1.00000
  Sb6 Sb 0.50000 0.65889 0.80387 1.00000
  Sb7 Sb 0.50000 0.84111 0.30387 1.00000
  Sb8 Sb 0.50000 0.15889 0.69613 1.00000
  Sb9 Sb 0.00000 0.50532 0.40512 1.00000
  Sb10 Sb 0.00000 0.49468 0.59488 1.00000
  Sb11 Sb 0.00000 0.00532 0.09488 1.00000
  Sb12 Sb 0.00000 0.99468 0.90512 1.00000

Get direct link