Navigation

HEAS Data Platform · Materials Science Database

H12Ir5Pt2

Alexandria ALEX

Alex-ID: agm006374072 · Space group: P-1 (#2)

Basic Information

Formula
H12Ir5Pt2
Alex-ID
agm006374072
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
167.64
ų
Cell a
4.9290
Å
Cell b
4.8760
Å
Cell c
7.6191
Å
α angle
93.80
°
β angle
112.49
°
γ angle
94.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12Ir5Pt2
H
12.00 · 63.2%
Ir
5.00 · 26.3%
Pt
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
0.1912
eV/atom
Corrected total energy
-91.7257
eV
Raw total energy
-91.7257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_942_spg2

Decomposition

H10Pt Ir H3Pt

Computed at

2024-02-23 11:42:35

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: agm006374072).

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 agm006374072
data_agm006374072
_cell_length_a     4.92898
_cell_length_b     4.87598
_cell_length_c     7.61912
_cell_angle_alpha  93.79885
_cell_angle_beta   112.49310
_cell_angle_gamma  94.76667
_cell_volume       167.64102
_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 0.69653 0.64333 0.02196 1.00000
  H2 H 0.16271 0.21318 0.57886 1.00000
  H3 H 0.34675 0.99079 0.36133 1.00000
  H4 H 0.17829 0.63607 0.24258 1.00000
  H5 H 0.42168 0.55147 0.62896 1.00000
  H6 H 0.53224 0.99653 0.18337 1.00000
  H7 H 0.46776 0.00347 0.81663 1.00000
  H8 H 0.82171 0.36393 0.75742 1.00000
  H9 H 0.57832 0.44853 0.37104 1.00000
  H10 H 0.83729 0.78682 0.42114 1.00000
  H11 H 0.65325 0.00921 0.63867 1.00000
  H12 H 0.30347 0.35667 0.97804 1.00000
  Ir1 Ir 0.21452 0.35733 0.36851 1.00000
  Ir2 Ir 0.27315 0.88426 0.57145 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.72685 0.11574 0.42855 1.00000
  Ir5 Ir 0.78548 0.64267 0.63149 1.00000
  Pt1 Pt 0.81398 0.00548 0.08435 1.00000
  Pt2 Pt 0.18602 0.99452 0.91565 1.00000
Get direct link