Navigation

HEAS Data Platform · Materials Science Database

LaH8IrPt4

Alexandria ALEX

Alex-ID: agm007059331 · Space group: P1 (#1)

Basic Information

Formula
LaH8IrPt4
Alex-ID
agm007059331
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.38
ų
Cell a
5.6849
Å
Cell b
7.8869
Å
Cell c
5.8968
Å
α angle
112.89
°
β angle
90.71
°
γ angle
136.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH8IrPt4
La
1.00 · 7.1%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.2524
eV/atom
Corrected total energy
-67.5927
eV
Raw total energy
-67.5927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2420
eV
DOS at Fermi level
1.6143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_410_spg1

Decomposition

H3Pt LaPt5 LaH6Ir Ir

Computed at

2024-03-21 11:11:04.477142

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: agm007059331).

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 agm007059331
data_agm007059331
_cell_length_a     5.68489
_cell_length_b     7.88689
_cell_length_c     5.89677
_cell_angle_alpha  112.88609
_cell_angle_beta   90.71024
_cell_angle_gamma  136.52746
_cell_volume       148.37785
_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
  La1 La 0.20650 0.53021 0.12168 1.00000
  H1 H 0.23877 0.80483 0.61351 1.00000
  H2 H 0.46284 0.74728 0.80898 1.00000
  H3 H 0.96306 0.26128 0.59286 1.00000
  H4 H 0.77888 0.79368 0.59400 1.00000
  H5 H 0.84209 0.10477 0.17016 1.00000
  H6 H 0.41833 0.31002 0.11150 1.00000
  H7 H 0.90162 0.84859 0.19240 1.00000
  H8 H 0.55971 0.53940 0.78492 1.00000
  Ir1 Ir 0.91699 0.93418 0.96823 1.00000
  Pt1 Pt 0.40299 0.94948 0.98596 1.00000
  Pt2 Pt 0.52372 0.08833 0.54370 1.00000
  Pt3 Pt 0.07745 0.10010 0.56591 1.00000
  Pt4 Pt 0.70706 0.48786 0.44618 1.00000
Get direct link