Navigation

HEAS Data Platform · Materials Science Database

LiCuH3Pt

Alexandria ALEX

Alex-ID: agm007648538 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCuH3Pt
Alex-ID
agm007648538
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
117.88
ų
Cell a
2.7166
Å
Cell b
4.7721
Å
Cell c
9.2931
Å
α angle
101.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuH3Pt
Li
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-45.8259
eV
Raw total energy
-45.8259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Cu3Pt Li2H6Pt CuPt

Computed at

2024-02-07 22:24:39

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: agm007648538).

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 agm007648538
data_agm007648538
_cell_length_a     2.71662
_cell_length_b     4.77212
_cell_length_c     9.29309
_cell_angle_alpha  101.90549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.88452
_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
  Li1 Li 0.75000 0.38858 0.20107 1.00000
  Li2 Li 0.25000 0.61142 0.79893 1.00000
  Cu1 Cu 0.25000 0.86465 0.08154 1.00000
  Cu2 Cu 0.75000 0.13535 0.91846 1.00000
  H1 H 0.25000 0.24933 0.03503 1.00000
  H2 H 0.75000 0.82329 0.64517 1.00000
  H3 H 0.75000 0.29690 0.64287 1.00000
  H4 H 0.75000 0.75067 0.96497 1.00000
  H5 H 0.25000 0.70310 0.35713 1.00000
  H6 H 0.25000 0.17671 0.35483 1.00000
  Pt1 Pt 0.25000 0.06629 0.65968 1.00000
  Pt2 Pt 0.75000 0.93371 0.34032 1.00000
Get direct link