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In6Pd3Rh

Alexandria ALEX

Alex-ID: agm003580717 · Space group: P2_1/c (#14)

Basic Information

Formula
In6Pd3Rh
Alex-ID
agm003580717
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
427.26
ų
Cell a
7.4498
Å
Cell b
6.4574
Å
Cell c
8.9810
Å
α angle
90.00
°
β angle
81.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6Pd3Rh
In
12.00 · 60.0%
Pd
6.00 · 30.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1510
eV/atom
Formation energy
-0.2740
eV/atom
Corrected total energy
-84.5755
eV
Raw total energy
-84.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

In4Pd2Rh In3Rh In3Pd2

Computed at

2022-04-01 06:19:39.709612

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: agm003580717).

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 agm003580717
data_agm003580717
_cell_length_a     7.44976
_cell_length_b     6.45737
_cell_length_c     8.98103
_cell_angle_alpha  90.00000
_cell_angle_beta   81.47027
_cell_angle_gamma  90.00000
_cell_volume       427.26112
_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
  In1 In 0.67470 0.12942 0.94115 1.00000
  In2 In 0.65223 0.15807 0.59637 1.00000
  In3 In 0.70139 0.52409 0.23014 1.00000
  In4 In 0.29861 0.47591 0.76986 1.00000
  In5 In 0.34777 0.84193 0.40363 1.00000
  In6 In 0.32530 0.87058 0.05885 1.00000
  In7 In 0.17470 0.37058 0.44115 1.00000
  In8 In 0.15223 0.34193 0.09637 1.00000
  In9 In 0.20139 0.97591 0.73014 1.00000
  In10 In 0.79861 0.02409 0.26986 1.00000
  In11 In 0.84777 0.65807 0.90363 1.00000
  In12 In 0.82530 0.62942 0.55885 1.00000
  Pd1 Pd 0.53587 0.81193 0.76333 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.46413 0.18807 0.23667 1.00000
  Pd4 Pd 0.03587 0.68807 0.26333 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.96413 0.31193 0.73667 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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