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In(H4Pd)3

Alexandria ALEX

Alex-ID: agm079309522 · Space group: Imm2 (#44)

Basic Information

Formula
In(H4Pd)3
Alex-ID
agm079309522
Elements
3
Sites
16
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
166.46
ų
Cell a
6.1804
Å
Cell b
6.1804
Å
Cell c
6.1804
Å
α angle
99.10
°
β angle
128.39
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H4Pd)3
In
1.00 · 6.3%
H
12.00 · 75.0%
Pd
3.00 · 18.8%

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
0.0811
eV/atom
Corrected total energy
-55.9276
eV
Raw total energy
-55.9276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_1169_spg44

Decomposition

InHPd3 H2

Computed at

2025-06-13 12:31:54

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: agm079309522).

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 agm079309522
data_agm079309522
_cell_length_a     6.18036
_cell_length_b     6.18036
_cell_length_c     6.18036
_cell_angle_alpha  99.10261
_cell_angle_beta   128.38674
_cell_angle_gamma  102.75782
_cell_volume       166.46228
_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 0.48471 0.98471 0.50000 1.00000
  H1 H 0.88760 0.78812 0.75188 1.00000
  H2 H 0.03625 0.13572 0.24812 1.00000
  H3 H 0.03625 0.78812 0.90052 1.00000
  H4 H 0.88760 0.13572 0.09948 1.00000
  H5 H 0.51759 0.31063 0.79304 1.00000
  H6 H 0.29373 0.42151 0.12779 1.00000
  H7 H 0.51759 0.72454 0.20696 1.00000
  H8 H 0.29373 0.16594 0.87221 1.00000
  H9 H 0.90812 0.70391 0.20421 1.00000
  H10 H 0.12786 0.44988 0.67798 1.00000
  H11 H 0.77190 0.44988 0.32202 1.00000
  H12 H 0.49970 0.70391 0.79579 1.00000
  Pd1 Pd 0.12315 0.12315 0.00000 1.00000
  Pd2 Pd 0.49609 0.49609 0.00000 1.00000
  Pd3 Pd 0.13226 0.63226 0.50000 1.00000
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