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H7Ir2Pd

Alexandria ALEX

Alex-ID: agm006201514 · Space group: P-1 (#2)

Basic Information

Formula
H7Ir2Pd
Alex-ID
agm006201514
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
72.83
ų
Cell a
6.3381
Å
Cell b
2.9183
Å
Cell c
4.2115
Å
α angle
81.02
°
β angle
71.54
°
γ angle
90.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ir2Pd
H
7.00 · 70.0%
Ir
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-45.1007
eV
Raw total energy
-45.1007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_535_spg12

Decomposition

H4Pd H2 Ir

Computed at

2023-12-01 01:18:22

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: agm006201514).

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 agm006201514
data_agm006201514
_cell_length_a     6.33812
_cell_length_b     2.91828
_cell_length_c     4.21149
_cell_angle_alpha  81.01749
_cell_angle_beta   71.53925
_cell_angle_gamma  90.58486
_cell_volume       72.83453
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.21166 0.46536 0.24174 1.00000
  H3 H 0.86131 0.37171 0.29019 1.00000
  H4 H 0.13869 0.62829 0.70981 1.00000
  H5 H 0.61996 0.99410 0.09336 1.00000
  H6 H 0.38004 0.00590 0.90664 1.00000
  H7 H 0.78834 0.53464 0.75826 1.00000
  Ir1 Ir 0.66739 0.07506 0.65809 1.00000
  Ir2 Ir 0.33261 0.92494 0.34191 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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