Navigation

HEAS Data Platform · Materials Science Database

La2Cu(H3Ru)2

Alexandria ALEX

Alex-ID: agm006579997 · Space group: C2/m (#12)

Basic Information

Formula
La2Cu(H3Ru)2
Alex-ID
agm006579997
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.02
ų
Cell a
6.4331
Å
Cell b
6.4331
Å
Cell c
6.3797
Å
α angle
51.73
°
β angle
51.73
°
γ angle
43.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cu(H3Ru)2
La
2.00 · 18.2%
Cu
1.00 · 9.1%
H
6.00 · 54.5%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.3123
eV/atom
Corrected total energy
-55.4397
eV
Raw total energy
-55.4397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

LaH5Ru La4H9 Ru Cu

Computed at

2024-02-28 10:17:49.632387

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: agm006579997).

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 agm006579997
data_agm006579997
_cell_length_a     6.43307
_cell_length_b     6.43307
_cell_length_c     6.37971
_cell_angle_alpha  51.73091
_cell_angle_beta   51.73091
_cell_angle_gamma  43.30375
_cell_volume       135.01831
_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 0.28139 0.28139 0.71928 1.00000
  La2 La 0.71861 0.71861 0.28072 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.16108 0.16108 0.24570 1.00000
  H2 H 0.84812 0.35399 0.72308 1.00000
  H3 H 0.64601 0.15188 0.27692 1.00000
  H4 H 0.15188 0.64601 0.27692 1.00000
  H5 H 0.35399 0.84812 0.72308 1.00000
  H6 H 0.83892 0.83892 0.75430 1.00000
  Ru1 Ru 0.98994 0.98994 0.31695 1.00000
  Ru2 Ru 0.01006 0.01006 0.68305 1.00000
Get direct link