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InCu(H2Pd)4

Alexandria ALEX

Alex-ID: agm006789682 · Space group: P1 (#1)

Basic Information

Formula
InCu(H2Pd)4
Alex-ID
agm006789682
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.26
ų
Cell a
4.7350
Å
Cell b
5.5376
Å
Cell c
5.5633
Å
α angle
102.32
°
β angle
87.25
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InCu(H2Pd)4
In
1.00 · 7.1%
Cu
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-54.4746
eV
Raw total energy
-54.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
1.7280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_877_spg1

Decomposition

InHPd3 CuH4 H4Pd Cu

Computed at

2025-05-27 22:14:32

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: agm006789682).

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 agm006789682
data_agm006789682
_cell_length_a     4.73500
_cell_length_b     5.53757
_cell_length_c     5.56330
_cell_angle_alpha  102.31686
_cell_angle_beta   87.25005
_cell_angle_gamma  92.60507
_cell_volume       142.25754
_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 0.96916 0.12471 0.28216 1.00000
  Cu1 Cu 0.93361 0.10660 0.77712 1.00000
  H1 H 0.18572 0.61071 0.87479 1.00000
  H2 H 0.57210 0.70930 0.12118 1.00000
  H3 H 0.69823 0.84628 0.71989 1.00000
  H4 H 0.77414 0.39155 0.83902 1.00000
  H5 H 0.69685 0.53962 0.38730 1.00000
  H6 H 0.29567 0.05569 0.71812 1.00000
  H7 H 0.44826 0.08705 0.25652 1.00000
  H8 H 0.17649 0.62720 0.37882 1.00000
  Pd1 Pd 0.48335 0.85829 0.44044 1.00000
  Pd2 Pd 0.39827 0.90549 0.95540 1.00000
  Pd3 Pd 0.94334 0.57259 0.62724 1.00000
  Pd4 Pd 0.92483 0.56491 0.12200 1.00000
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