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Cu3H8Ir2Pd

Alexandria ALEX

Alex-ID: agm006685508 · Space group: P1 (#1)

Basic Information

Formula
Cu3H8Ir2Pd
Alex-ID
agm006685508
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.05
ų
Cell a
4.6389
Å
Cell b
5.2640
Å
Cell c
4.9678
Å
α angle
87.32
°
β angle
87.13
°
γ angle
104.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H8Ir2Pd
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Ir
2.00 · 14.3%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-60.9122
eV
Raw total energy
-60.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_489_spg1

Decomposition

CuH6Ir H4Pd Cu Ir

Computed at

2024-02-25 00:13:02

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: agm006685508).

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 agm006685508
data_agm006685508
_cell_length_a     4.63894
_cell_length_b     5.26395
_cell_length_c     4.96783
_cell_angle_alpha  87.31579
_cell_angle_beta   87.13209
_cell_angle_gamma  104.55355
_cell_volume       117.04892
_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
  Cu1 Cu 0.53265 0.20492 0.15917 1.00000
  Cu2 Cu 0.07265 0.57059 0.92635 1.00000
  Cu3 Cu 0.57249 0.48873 0.68354 1.00000
  H1 H 0.17116 0.06897 0.58105 1.00000
  H2 H 0.90277 0.57975 0.28589 1.00000
  H3 H 0.21024 0.31235 0.12367 1.00000
  H4 H 0.79717 0.04128 0.34102 1.00000
  H5 H 0.25827 0.67913 0.56241 1.00000
  H6 H 0.81673 0.26252 0.75020 1.00000
  H7 H 0.28270 0.93828 0.95506 1.00000
  H8 H 0.73076 0.80872 0.82315 1.00000
  Ir1 Ir 0.05116 0.33523 0.43375 1.00000
  Ir2 Ir 0.49435 0.97807 0.66946 1.00000
  Pd1 Pd 0.59958 0.71681 0.18332 1.00000
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