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LaH4RuAu2

Alexandria ALEX

Alex-ID: agm007124465 · Space group: P1 (#1)

Basic Information

Formula
LaH4RuAu2
Alex-ID
agm007124465
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.37
ų
Cell a
4.7857
Å
Cell b
5.2977
Å
Cell c
4.9237
Å
α angle
110.23
°
β angle
115.11
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH4RuAu2
La
1.00 · 12.5%
H
4.00 · 50.0%
Ru
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2165
eV/atom
Formation energy
-0.2598
eV/atom
Corrected total energy
-35.7957
eV
Raw total energy
-35.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

LaAu6 LaH5Ru Au Ru

Computed at

2024-05-29 07:20:03.845346

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: agm007124465).

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 agm007124465
data_agm007124465
_cell_length_a     4.78571
_cell_length_b     5.29770
_cell_length_c     4.92365
_cell_angle_alpha  110.22568
_cell_angle_beta   115.10672
_cell_angle_gamma  90.25839
_cell_volume       104.37363
_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 0.48331 0.01155 0.45317 1.00000
  H1 H 0.95164 0.88680 0.36015 1.00000
  H2 H 0.85397 0.33652 0.03419 1.00000
  H3 H 0.60476 0.93914 0.96585 1.00000
  H4 H 0.50182 0.50347 0.56833 1.00000
  Ru1 Ru 0.70692 0.63776 0.97560 1.00000
  Au1 Au 0.06221 0.71236 0.65468 1.00000
  Au2 Au 0.22243 0.35945 0.98803 1.00000
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