Ba2(SbPd3)3

Alexandria ALEX

Alex-ID: agm027798157 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Ba2(SbPd3)3

Alex-ID

agm027798157

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

582.26

Å³

Cell a

8.1447

Cell b

8.1447

Cell c

9.9664

α angle

90.00

β angle

90.00

γ angle

118.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2(SbPd3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0117

eV/atom

Formation energy

-0.5783

eV/atom

Corrected total energy

-142.0882

Raw total energy

-142.0882

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0254

DOS at Fermi level

15.4424

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

Sb7Pd20 SbPd5 BaSbPd3

Computed at

2024-10-31 23:16:13.924330

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: agm027798157).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm027798157
data_agm027798157
_cell_length_a     8.14467
_cell_length_b     8.14467
_cell_length_c     9.96641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.27233
_cell_volume       582.26063
_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 0.16180 0.47402 0.25000 1.00000
  Ba2 Ba 0.83820 0.52598 0.75000 1.00000
  Ba3 Ba 0.47402 0.16180 0.25000 1.00000
  Ba4 Ba 0.52598 0.83820 0.75000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.82969 0.17031 0.00000 1.00000
  Sb4 Sb 0.17031 0.82969 0.50000 1.00000
  Sb5 Sb 0.17031 0.82969 0.00000 1.00000
  Sb6 Sb 0.82969 0.17031 0.50000 1.00000
  Pd1 Pd 0.62868 0.62868 0.25000 1.00000
  Pd2 Pd 0.37132 0.37132 0.75000 1.00000
  Pd3 Pd 0.83265 0.83265 0.49073 1.00000
  Pd4 Pd 0.16735 0.16735 0.99073 1.00000
  Pd5 Pd 0.83265 0.83265 0.00927 1.00000
  Pd6 Pd 0.16735 0.16735 0.50927 1.00000
  Pd7 Pd 0.03021 0.81991 0.25000 1.00000
  Pd8 Pd 0.96979 0.18009 0.75000 1.00000
  Pd9 Pd 0.81991 0.03021 0.25000 1.00000
  Pd10 Pd 0.18009 0.96979 0.75000 1.00000
  Pd11 Pd 0.83104 0.49283 0.07059 1.00000
  Pd12 Pd 0.16896 0.50717 0.57059 1.00000
  Pd13 Pd 0.49283 0.83104 0.42941 1.00000
  Pd14 Pd 0.50717 0.16896 0.92941 1.00000
  Pd15 Pd 0.16896 0.50717 0.92941 1.00000
  Pd16 Pd 0.83104 0.49283 0.42941 1.00000
  Pd17 Pd 0.50717 0.16896 0.57059 1.00000
  Pd18 Pd 0.49283 0.83104 0.07059 1.00000

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