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Ba(In3Pd)4

Alexandria ALEX

Alex-ID: agm003590937 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(In3Pd)4
Alex-ID
agm003590937
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
456.05
ų
Cell a
8.3987
Å
Cell b
8.3987
Å
Cell c
8.3987
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In3Pd)4
Ba
1.00 · 5.9%
In
12.00 · 70.6%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.2036
eV/atom
Corrected total energy
-59.3911
eV
Raw total energy
-59.3911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
10.7640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

In7Pd3 BaIn4 In3Pd2

Computed at

2022-04-04 02:02:50.710059

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: agm003590937).

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 agm003590937
data_agm003590937
_cell_length_a     8.39870
_cell_length_b     8.39870
_cell_length_c     8.39870
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       456.05257
_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 0.83469 0.34155 0.17624 1.00000
  In2 In 0.34155 0.50686 0.16531 1.00000
  In3 In 0.82376 0.16531 0.65845 1.00000
  In4 In 0.34155 0.17624 0.83469 1.00000
  In5 In 0.17624 0.83469 0.34155 1.00000
  In6 In 0.65845 0.49314 0.83469 1.00000
  In7 In 0.50686 0.16531 0.34155 1.00000
  In8 In 0.49314 0.83469 0.65845 1.00000
  In9 In 0.65845 0.82376 0.16531 1.00000
  In10 In 0.83469 0.65845 0.49314 1.00000
  In11 In 0.16531 0.34155 0.50686 1.00000
  In12 In 0.16531 0.65845 0.82376 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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