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LaCu3H8

Alexandria ALEX

Alex-ID: agm007270230 · Space group: P-1 (#2)

Basic Information

Formula
LaCu3H8
Alex-ID
agm007270230
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.25
ų
Cell a
4.2138
Å
Cell b
4.5694
Å
Cell c
6.7037
Å
α angle
87.31
°
β angle
75.59
°
γ angle
63.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu3H8
La
1.00 · 8.3%
Cu
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-44.6415
eV
Raw total energy
-44.6415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1209
eV
DOS at Fermi level
1.3019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_552_spg2

Decomposition

CuH4 LaCuH4 Cu

Computed at

2024-02-08 05:07:51

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: agm007270230).

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 agm007270230
data_agm007270230
_cell_length_a     4.21380
_cell_length_b     4.56944
_cell_length_c     6.70367
_cell_angle_alpha  87.30706
_cell_angle_beta   75.59338
_cell_angle_gamma  63.18170
_cell_volume       111.25308
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.74017 0.55940 0.17299 1.00000
  Cu3 Cu 0.25983 0.44060 0.82701 1.00000
  H1 H 0.68477 0.23165 0.84073 1.00000
  H2 H 0.83248 0.73383 0.95600 1.00000
  H3 H 0.31538 0.79197 0.77958 1.00000
  H4 H 0.31523 0.76835 0.15927 1.00000
  H5 H 0.16752 0.26617 0.04400 1.00000
  H6 H 0.68462 0.20803 0.22042 1.00000
  H7 H 0.72054 0.64516 0.41590 1.00000
  H8 H 0.27946 0.35484 0.58410 1.00000
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