Navigation

HEAS Data Platform · Materials Science Database

LiPu(CuH3)2

Alexandria ALEX

Alex-ID: agm007463789 · Space group: C2/c (#15)

Basic Information

Formula
LiPu(CuH3)2
Alex-ID
agm007463789
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.94
ų
Cell a
5.9946
Å
Cell b
5.9946
Å
Cell c
5.3192
Å
α angle
78.81
°
β angle
78.81
°
γ angle
95.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPu(CuH3)2
Li
2.00 · 10.0%
Pu
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.2162
eV/atom
Corrected total energy
-92.3320
eV
Raw total energy
-92.3320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
15.9841
Total magnetisation
-9.9960
μB

Additional Information

Prototype ID

ABC2D6_543_spg15

Decomposition

Li3CuH4 PuH3 Cu CuH4

Computed at

2024-08-07 22:01:20.957570

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: agm007463789).

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 agm007463789
data_agm007463789
_cell_length_a     5.99457
_cell_length_b     5.99457
_cell_length_c     5.31916
_cell_angle_alpha  78.80610
_cell_angle_beta   78.80610
_cell_angle_gamma  95.95760
_cell_volume       181.94064
_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 0.42677 0.57323 0.75000 1.00000
  Li2 Li 0.57323 0.42677 0.25000 1.00000
  Pu1 Pu 0.82401 0.17599 0.75000 1.00000
  Pu2 Pu 0.17599 0.82401 0.25000 1.00000
  Cu1 Cu 0.08534 0.33128 0.17112 1.00000
  Cu2 Cu 0.66872 0.91466 0.32888 1.00000
  Cu3 Cu 0.91466 0.66872 0.82888 1.00000
  Cu4 Cu 0.33128 0.08534 0.67112 1.00000
  H1 H 0.45564 0.90611 0.84799 1.00000
  H2 H 0.09389 0.54436 0.65201 1.00000
  H3 H 0.54436 0.09389 0.15201 1.00000
  H4 H 0.90611 0.45564 0.34799 1.00000
  H5 H 0.14047 0.16004 0.96092 1.00000
  H6 H 0.83996 0.85953 0.53908 1.00000
  H7 H 0.85953 0.83996 0.03908 1.00000
  H8 H 0.16004 0.14047 0.46092 1.00000
  H9 H 0.53376 0.31045 0.60886 1.00000
  H10 H 0.68955 0.46624 0.89114 1.00000
  H11 H 0.46624 0.68955 0.39114 1.00000
  H12 H 0.31045 0.53376 0.10886 1.00000
Get direct link