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H7Ir2PdPt

Alexandria ALEX

Alex-ID: agm006770397 · Space group: C2 (#5)

Basic Information

Formula
H7Ir2PdPt
Alex-ID
agm006770397
Elements
4
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
92.70
ų
Cell a
3.4220
Å
Cell b
3.4220
Å
Cell c
8.2705
Å
α angle
78.41
°
β angle
78.41
°
γ angle
91.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7Ir2PdPt
H
7.00 · 63.6%
Ir
2.00 · 18.2%
Pd
1.00 · 9.1%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-50.5474
eV
Raw total energy
-50.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_26_spg119

Decomposition

H4Pd H3Pt Ir

Computed at

2024-04-17 19:31:26.942186

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: agm006770397).

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 agm006770397
data_agm006770397
_cell_length_a     3.42198
_cell_length_b     3.42198
_cell_length_c     8.27051
_cell_angle_alpha  78.40862
_cell_angle_beta   78.40862
_cell_angle_gamma  91.63456
_cell_volume       92.69767
_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 0.34791 0.79037 0.26223 1.00000
  H2 H 0.13824 0.86176 0.00000 1.00000
  H3 H 0.20963 0.65209 0.73777 1.00000
  H4 H 0.15854 0.24061 0.56154 1.00000
  H5 H 0.84730 0.38779 0.25330 1.00000
  H6 H 0.75939 0.84146 0.43846 1.00000
  H7 H 0.61221 0.15270 0.74670 1.00000
  Ir1 Ir 0.08714 0.11799 0.79839 1.00000
  Ir2 Ir 0.88201 0.91286 0.20161 1.00000
  Pd1 Pd 0.50799 0.49201 0.00000 1.00000
  Pt1 Pt 0.22697 0.77303 0.50000 1.00000
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