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LaH5Ru

Alexandria ALEX

Alex-ID: agm007355995 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaH5Ru
Alex-ID
agm007355995
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
65.95
ų
Cell a
4.6909
Å
Cell b
4.6909
Å
Cell c
4.6909
Å
α angle
133.65
°
β angle
112.95
°
γ angle
85.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH5Ru
La
1.00 · 14.3%
H
5.00 · 71.4%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-33.6921
eV
Raw total energy
-33.6921
eV

Electronic Structure

Indirect band gap
0.1222
eV
Direct band gap
0.5731
eV
DOS at Fermi level
0.6570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_615_spg71

Decomposition

LaH5Ru

Computed at

2024-08-26 06:08:18.397176

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: agm007355995).

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 agm007355995
data_agm007355995
_cell_length_a     4.69095
_cell_length_b     4.69095
_cell_length_c     4.69095
_cell_angle_alpha  133.64763
_cell_angle_beta   112.95387
_cell_angle_gamma  85.39930
_cell_volume       65.95474
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.40899 0.66618 0.74281 1.00000
  H2 H 0.92337 0.66618 0.25719 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.07663 0.33382 0.74281 1.00000
  H5 H 0.59101 0.33382 0.25719 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
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