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Ba3In7Pd4

Alexandria ALEX

Alex-ID: agm005704635 · Space group: C2/m (#12)

Basic Information

Formula
Ba3In7Pd4
Alex-ID
agm005704635
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.56
ų
Cell a
4.7478
Å
Cell b
9.0732
Å
Cell c
9.5701
Å
α angle
67.94
°
β angle
75.64
°
γ angle
74.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In7Pd4
Ba
3.00 · 21.4%
In
7.00 · 50.0%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.5117
eV/atom
Corrected total energy
-53.0911
eV
Raw total energy
-53.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ba(In3Pd2)2 BaIn2Pd Ba(InPd)2

Computed at

2023-06-29 17:18:41.508899

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: agm005704635).

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 agm005704635
data_agm005704635
_cell_length_a     4.74776
_cell_length_b     9.07322
_cell_length_c     9.57014
_cell_angle_alpha  67.93750
_cell_angle_beta   75.63781
_cell_angle_gamma  74.83284
_cell_volume       363.55526
_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 0.30790 0.18492 0.19928 1.00000
  Ba2 Ba 0.69210 0.81508 0.80072 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  In1 In 0.31947 0.83377 0.52729 1.00000
  In2 In 0.49671 0.21881 0.78776 1.00000
  In3 In 0.84173 0.38884 0.92770 1.00000
  In4 In 0.68053 0.16623 0.47271 1.00000
  In5 In 0.15827 0.61116 0.07230 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.50329 0.78119 0.21224 1.00000
  Pd1 Pd 0.66107 0.46401 0.21385 1.00000
  Pd2 Pd 0.33893 0.53599 0.78615 1.00000
  Pd3 Pd 0.88114 0.89554 0.34217 1.00000
  Pd4 Pd 0.11886 0.10446 0.65783 1.00000
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