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Ba3In8Pd3

Alexandria ALEX

Alex-ID: agm003376785 · Space group: Immm (#71)

Basic Information

Formula
Ba3In8Pd3
Alex-ID
agm003376785
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.32
ų
Cell a
4.8557
Å
Cell b
9.3197
Å
Cell c
9.3197
Å
α angle
76.08
°
β angle
74.90
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In8Pd3
Ba
3.00 · 21.4%
In
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.4632
eV/atom
Corrected total energy
-49.9889
eV
Raw total energy
-49.9889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.6755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_32_spg71

Decomposition

BaIn3Pd BaIn2Pd

Computed at

2022-02-09 00:22:41.903322

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: agm003376785).

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 agm003376785
data_agm003376785
_cell_length_a     4.85569
_cell_length_b     9.31966
_cell_length_c     9.31966
_cell_angle_alpha  76.08316
_cell_angle_beta   74.89980
_cell_angle_gamma  74.89980
_cell_volume       386.32192
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.83391 0.16609 0.16609 1.00000
  Ba3 Ba 0.16609 0.83391 0.83391 1.00000
  In1 In 0.61007 0.10347 0.67640 1.00000
  In2 In 0.38993 0.89653 0.32360 1.00000
  In3 In 0.61007 0.67640 0.10347 1.00000
  In4 In 0.38993 0.32360 0.89653 1.00000
  In5 In 0.82184 0.82051 0.53581 1.00000
  In6 In 0.17816 0.17949 0.46419 1.00000
  In7 In 0.82184 0.53581 0.82051 1.00000
  In8 In 0.17816 0.46419 0.17949 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.75013 0.24987 1.00000
  Pd3 Pd 0.00000 0.24987 0.75013 1.00000
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