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In2H7Pd2

Alexandria ALEX

Alex-ID: agm006286291 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2H7Pd2
Alex-ID
agm006286291
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.45
ų
Cell a
7.0748
Å
Cell b
7.0748
Å
Cell c
6.4890
Å
α angle
86.70
°
β angle
86.70
°
γ angle
48.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2H7Pd2
In
4.00 · 18.2%
H
14.00 · 63.6%
Pd
4.00 · 18.2%

Energy & Stability

Energy above hull
0.2710
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-75.1670
eV
Raw total energy
-75.1670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0899
eV
DOS at Fermi level
2.0089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1807_spg12

Decomposition

H2 InPd

Computed at

2024-10-22 02:14:08.240271

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: agm006286291).

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 agm006286291
data_agm006286291
_cell_length_a     7.07479
_cell_length_b     7.07479
_cell_length_c     6.48897
_cell_angle_alpha  86.69776
_cell_angle_beta   86.69776
_cell_angle_gamma  48.68318
_cell_volume       243.45196
_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 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.00000 1.00000
  H1 H 0.70045 0.07563 0.47194 1.00000
  H2 H 0.39276 0.78215 0.91056 1.00000
  H3 H 0.92437 0.29955 0.52806 1.00000
  H4 H 0.21785 0.60724 0.08944 1.00000
  H5 H 0.26543 0.26543 0.33738 1.00000
  H6 H 0.94159 0.94159 0.74671 1.00000
  H7 H 0.05841 0.05841 0.25329 1.00000
  H8 H 0.27340 0.27340 0.65306 1.00000
  H9 H 0.29955 0.92437 0.52806 1.00000
  H10 H 0.60724 0.21785 0.08944 1.00000
  H11 H 0.72660 0.72660 0.34694 1.00000
  H12 H 0.73457 0.73457 0.66262 1.00000
  H13 H 0.07563 0.70045 0.47194 1.00000
  H14 H 0.78215 0.39276 0.91056 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
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