Navigation

HEAS Data Platform · Materials Science Database

LaH5Pt

Alexandria ALEX

Alex-ID: agm006642011 · Space group: C2/c (#15)

Basic Information

Formula
LaH5Pt
Alex-ID
agm006642011
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
162.29
ų
Cell a
5.9941
Å
Cell b
5.9941
Å
Cell c
5.4790
Å
α angle
65.50
°
β angle
65.50
°
γ angle
84.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH5Pt
La
2.00 · 14.3%
H
10.00 · 71.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
-0.4049
eV/atom
Corrected total energy
-60.0975
eV
Raw total energy
-60.0975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.3694
Total magnetisation
0.3676
μB

Additional Information

Prototype ID

ABC5_1571_spg9

Decomposition

LaH4Pt LaH6Pt

Computed at

2024-05-04 02:53:51.065871

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: agm006642011).

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 agm006642011
data_agm006642011
_cell_length_a     5.99407
_cell_length_b     5.99407
_cell_length_c     5.47898
_cell_angle_alpha  65.49936
_cell_angle_beta   65.49936
_cell_angle_gamma  84.56816
_cell_volume       162.28678
_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 0.16148 0.83852 0.25000 1.00000
  La2 La 0.83852 0.16148 0.75000 1.00000
  H1 H 0.10155 0.44287 0.26573 1.00000
  H2 H 0.26478 0.13570 0.41723 1.00000
  H3 H 0.44287 0.10155 0.76573 1.00000
  H4 H 0.72405 0.27595 0.25000 1.00000
  H5 H 0.86430 0.73522 0.08277 1.00000
  H6 H 0.13570 0.26478 0.91723 1.00000
  H7 H 0.27595 0.72405 0.75000 1.00000
  H8 H 0.55713 0.89845 0.23427 1.00000
  H9 H 0.73522 0.86430 0.58277 1.00000
  H10 H 0.89845 0.55713 0.73427 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link