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Ba(In2Pd3)2

Alexandria ALEX

Alex-ID: agm003663450 · Space group: P-6m2 (#187)

Basic Information

Formula
Ba(In2Pd3)2
Alex-ID
agm003663450
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
227.28
ų
Cell a
4.3209
Å
Cell b
7.7935
Å
Cell c
7.7935
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In2Pd3)2
Ba
1.00 · 9.1%
In
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.4992
eV/atom
Corrected total energy
-49.6491
eV
Raw total energy
-49.6491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1261
eV
DOS at Fermi level
4.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

BaIn2Pd3 InPd In3Pd5

Computed at

2022-04-08 12:19:08.014105

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: agm003663450).

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 agm003663450
data_agm003663450
_cell_length_a     4.32088
_cell_length_b     7.79351
_cell_length_c     7.79351
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.28427
_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 0.00000 1.00000
  In1 In 0.50000 0.79996 0.59991 1.00000
  In2 In 0.50000 0.40009 0.20004 1.00000
  In3 In 0.50000 0.79996 0.20004 1.00000
  In4 In 0.00000 0.33333 0.66667 1.00000
  Pd1 Pd 0.00000 0.53578 0.07156 1.00000
  Pd2 Pd 0.50000 0.58726 0.79363 1.00000
  Pd3 Pd 0.00000 0.53578 0.46422 1.00000
  Pd4 Pd 0.00000 0.92844 0.46422 1.00000
  Pd5 Pd 0.50000 0.20637 0.79363 1.00000
  Pd6 Pd 0.50000 0.20637 0.41274 1.00000
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