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In(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306372 · Space group: Amm2 (#38)

Basic Information

Formula
In(H4Pd)2
Alex-ID
agm007306372
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
109.25
ų
Cell a
4.8173
Å
Cell b
4.8173
Å
Cell c
4.7956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H4Pd)2
In
1.00 · 9.1%
H
8.00 · 72.7%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2716
eV/atom
Formation energy
0.1230
eV/atom
Corrected total energy
-37.7201
eV
Raw total energy
-37.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_856_spg12

Decomposition

InHPd3 H2 InPd

Computed at

2024-02-11 21:45:17

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: agm007306372).

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 agm007306372
data_agm007306372
_cell_length_a     4.81734
_cell_length_b     4.81734
_cell_length_c     4.79558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.99133
_cell_volume       109.24866
_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 0.77191 0.77191 0.00000 1.00000
  H1 H 0.79500 0.11394 0.24742 1.00000
  H2 H 0.11394 0.79500 0.24742 1.00000
  H3 H 0.49573 0.49573 0.73954 1.00000
  H4 H 0.79500 0.11394 0.75258 1.00000
  H5 H 0.11394 0.79500 0.75258 1.00000
  H6 H 0.49573 0.49573 0.26046 1.00000
  H7 H 0.04000 0.36735 0.50000 1.00000
  H8 H 0.36735 0.04000 0.50000 1.00000
  Pd1 Pd 0.29494 0.67730 0.50000 1.00000
  Pd2 Pd 0.67730 0.29494 0.50000 1.00000
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