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H4Ir2PtPb

Alexandria ALEX

Alex-ID: agm007496286 · Space group: C2 (#5)

Basic Information

Formula
H4Ir2PtPb
Alex-ID
agm007496286
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
89.58
ų
Cell a
4.6797
Å
Cell b
4.6919
Å
Cell c
4.9693
Å
α angle
107.68
°
β angle
107.75
°
γ angle
107.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4Ir2PtPb
H
4.00 · 50.0%
Ir
2.00 · 25.0%
Pt
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-39.4530
eV
Raw total energy
-39.4530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0645
eV
DOS at Fermi level
3.5756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_616_spg119

Decomposition

H3Pt H6Pb Ir PtPb

Computed at

2024-03-15 17:52:42.309065

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: agm007496286).

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 agm007496286
data_agm007496286
_cell_length_a     4.67971
_cell_length_b     4.69187
_cell_length_c     4.96934
_cell_angle_alpha  107.67920
_cell_angle_beta   107.74710
_cell_angle_gamma  107.09431
_cell_volume       89.57875
_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 0.31890 0.52699 0.67324 1.00000
  H2 H 0.94315 0.15140 0.27050 1.00000
  H3 H 0.50372 0.31676 0.24049 1.00000
  H4 H 0.15443 0.97139 0.70316 1.00000
  Ir1 Ir 0.51382 0.95749 0.97093 1.00000
  Ir2 Ir 0.31829 0.15499 0.47203 1.00000
  Pt1 Pt 0.68686 0.78282 0.47059 1.00000
  Pb1 Pb 0.94789 0.52521 0.97315 1.00000
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