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Ba2In5Pd4

Alexandria ALEX

Alex-ID: agm005667420 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2In5Pd4
Alex-ID
agm005667420
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
286.26
ų
Cell a
6.3397
Å
Cell b
6.5914
Å
Cell c
8.4318
Å
α angle
79.58
°
β angle
67.92
°
γ angle
61.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In5Pd4
Ba
2.00 · 18.2%
In
5.00 · 45.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-43.9275
eV
Raw total energy
-43.9275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Ba(In3Pd2)2 BaIn2Pd Ba(InPd)2

Computed at

2023-06-22 08:21:31.853684

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: agm005667420).

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 agm005667420
data_agm005667420
_cell_length_a     6.33973
_cell_length_b     6.59140
_cell_length_c     8.43180
_cell_angle_alpha  79.58401
_cell_angle_beta   67.91751
_cell_angle_gamma  61.25520
_cell_volume       286.26415
_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 0.85344 1.00000 0.29312 1.00000
  Ba2 Ba 0.14656 0.00000 0.70688 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.25000 0.50000 0.50000 1.00000
  In5 In 0.75000 0.50000 0.50000 1.00000
  Pd1 Pd 0.48196 0.29698 0.73911 1.00000
  Pd2 Pd 0.51804 0.70302 0.26089 1.00000
  Pd3 Pd 0.22107 0.29698 0.26089 1.00000
  Pd4 Pd 0.77893 0.70302 0.73911 1.00000
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