Navigation

HEAS Data Platform · Materials Science Database

InH6PdAu2

Alexandria ALEX

Alex-ID: agm007707237 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
InH6PdAu2
Alex-ID
agm007707237
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
236.11
ų
Cell a
4.8230
Å
Cell b
7.3568
Å
Cell c
7.3594
Å
α angle
65.89
°
β angle
83.40
°
γ angle
83.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH6PdAu2
In
2.00 · 10.0%
H
12.00 · 60.0%
Pd
2.00 · 10.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-66.7684
eV
Raw total energy
-66.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4711
eV
DOS at Fermi level
1.4446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_451_spg15

Decomposition

H6Au InAu InPd2Au

Computed at

2025-05-27 04:43:22

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: agm007707237).

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 agm007707237
data_agm007707237
_cell_length_a     4.82302
_cell_length_b     7.35682
_cell_length_c     7.35941
_cell_angle_alpha  65.89486
_cell_angle_beta   83.40278
_cell_angle_gamma  83.39728
_cell_volume       236.11000
_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 0.25004 0.82032 0.17959 1.00000
  In2 In 0.74996 0.17968 0.82041 1.00000
  H1 H 0.18408 0.16180 0.59306 1.00000
  H2 H 0.31581 0.40705 0.83805 1.00000
  H3 H 0.81592 0.83820 0.40694 1.00000
  H4 H 0.68419 0.59295 0.16195 1.00000
  H5 H 0.14392 0.79291 0.74424 1.00000
  H6 H 0.35596 0.25599 0.20699 1.00000
  H7 H 0.85608 0.20709 0.25576 1.00000
  H8 H 0.64404 0.74401 0.79301 1.00000
  H9 H 0.43072 0.60477 0.54734 1.00000
  H10 H 0.06927 0.45254 0.39539 1.00000
  H11 H 0.56928 0.39523 0.45266 1.00000
  H12 H 0.93073 0.54746 0.60461 1.00000
  Pd1 Pd 0.25005 0.39283 0.60714 1.00000
  Pd2 Pd 0.74995 0.60717 0.39286 1.00000
  Au1 Au 0.91295 0.71625 0.95634 1.00000
  Au2 Au 0.58697 0.04377 0.28375 1.00000
  Au3 Au 0.08705 0.28375 0.04366 1.00000
  Au4 Au 0.41303 0.95623 0.71625 1.00000
Get direct link