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LaGa4H3Ru

Alexandria ALEX

Alex-ID: agm085778042 · Space group: Pm (#6)

Basic Information

Formula
LaGa4H3Ru
Alex-ID
agm085778042
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
131.97
ų
Cell a
4.4611
Å
Cell b
4.7755
Å
Cell c
7.0092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGa4H3Ru
La
1.00 · 11.1%
Ga
4.00 · 44.4%
H
3.00 · 33.3%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.2585
eV/atom
Corrected total energy
-38.3659
eV
Raw total energy
-38.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1296
eV
DOS at Fermi level
3.8904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_369_spg6

Decomposition

La(GaH)2 Ga3Ru LaH3 La(GaH4)3

Computed at

2025-02-23 02:49:32

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: agm085778042).

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 agm085778042
data_agm085778042
_cell_length_a     4.46107
_cell_length_b     4.77546
_cell_length_c     7.00918
_cell_angle_alpha  90.00354
_cell_angle_beta   90.00057
_cell_angle_gamma  117.89563
_cell_volume       131.97036
_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 0.97312 0.05164 0.00001 1.00000
  Ga1 Ga 0.29822 0.69939 0.22882 1.00000
  Ga2 Ga 0.60955 0.33057 0.69757 1.00000
  Ga3 Ga 0.60964 0.33062 0.30243 1.00000
  Ga4 Ga 0.29820 0.69934 0.77121 1.00000
  H1 H 0.27807 0.69247 0.50002 1.00000
  H2 H 0.92437 0.95443 0.36019 1.00000
  H3 H 0.92366 0.95447 0.63978 1.00000
  Ru1 Ru 0.08517 0.28708 0.49998 1.00000
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