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Ba2In6PdRh

Alexandria ALEX

Alex-ID: agm004933166 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba2In6PdRh
Alex-ID
agm004933166
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
288.44
ų
Cell a
7.4048
Å
Cell b
7.4053
Å
Cell c
7.4523
Å
α angle
59.75
°
β angle
59.78
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In6PdRh
Ba
2.00 · 20.0%
In
6.00 · 60.0%
Pd
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-36.7784
eV
Raw total energy
-36.7784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_930_spg71

Decomposition

BaIn3Pd InRh BaIn2

Computed at

2023-01-15 15:39:29.752787

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: agm004933166).

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 agm004933166
data_agm004933166
_cell_length_a     7.40481
_cell_length_b     7.40528
_cell_length_c     7.45230
_cell_angle_alpha  59.75350
_cell_angle_beta   59.77560
_cell_angle_gamma  89.38386
_cell_volume       288.43564
_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 0.20952 0.79028 0.50030 1.00000
  Ba2 Ba 0.79048 0.20972 0.49970 1.00000
  In1 In 0.24905 0.75122 0.00015 1.00000
  In2 In 0.71630 0.71656 0.06959 1.00000
  In3 In 0.28297 0.28309 0.50231 1.00000
  In4 In 0.75095 0.24878 0.99985 1.00000
  In5 In 0.28370 0.28344 0.93041 1.00000
  In6 In 0.71703 0.71691 0.49769 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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