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InCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007168683 · Space group: P-1 (#2)

Basic Information

Formula
InCu(H4Pd)2
Alex-ID
agm007168683
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.36
ų
Cell a
5.0276
Å
Cell b
4.5779
Å
Cell c
7.3700
Å
α angle
117.41
°
β angle
111.14
°
γ angle
91.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu(H4Pd)2
In
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1960
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-42.6355
eV
Raw total energy
-42.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1701
eV
DOS at Fermi level
1.0748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1608_spg2

Decomposition

InHPd3 CuH4 InPd H2

Computed at

2024-01-28 14:08:38.717813

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: agm007168683).

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 agm007168683
data_agm007168683
_cell_length_a     5.02756
_cell_length_b     4.57793
_cell_length_c     7.37002
_cell_angle_alpha  117.40655
_cell_angle_beta   111.14493
_cell_angle_gamma  91.85499
_cell_volume       136.35744
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.60976 0.39095 0.38707 1.00000
  H2 H 0.65645 0.44233 0.93545 1.00000
  H3 H 0.39024 0.60905 0.61293 1.00000
  H4 H 0.44044 0.28414 0.28393 1.00000
  H5 H 0.55956 0.71586 0.71607 1.00000
  H6 H 0.97603 0.25564 0.23061 1.00000
  H7 H 0.02397 0.74436 0.76939 1.00000
  H8 H 0.34355 0.55767 0.06455 1.00000
  Pd1 Pd 0.64457 0.38325 0.14674 1.00000
  Pd2 Pd 0.35543 0.61675 0.85326 1.00000
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