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La3H3Ru2

Alexandria ALEX

Alex-ID: agm006469201 · Space group: Cmmm (#65)

Basic Information

Formula
La3H3Ru2
Alex-ID
agm006469201
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.00
ų
Cell a
14.4942
Å
Cell b
3.6942
Å
Cell c
5.0799
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3H3Ru2
La
6.00 · 37.5%
H
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.4075
eV/atom
Corrected total energy
-92.6259
eV
Raw total energy
-92.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
12.2825
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C3_1721_spg59

Decomposition

LaH2 La5Ru3 LaRu2

Computed at

2024-02-27 14:23:04.970380

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: agm006469201).

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 agm006469201
data_agm006469201
_cell_length_a     14.49420
_cell_length_b     3.69419
_cell_length_c     5.07994
_cell_angle_alpha  89.94676
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.00195
_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 0.60285 0.00464 0.24961 1.00000
  La2 La 0.10285 0.99536 0.75039 1.00000
  La3 La 0.89715 0.00464 0.24961 1.00000
  La4 La 0.39715 0.99536 0.75039 1.00000
  La5 La 0.75000 0.50584 0.74946 1.00000
  La6 La 0.25000 0.49416 0.25054 1.00000
  H1 H 0.56926 0.00210 0.74947 1.00000
  H2 H 0.06926 0.99790 0.25053 1.00000
  H3 H 0.93074 0.00210 0.74947 1.00000
  H4 H 0.43074 0.99790 0.25053 1.00000
  H5 H 0.75000 0.49726 0.24941 1.00000
  H6 H 0.25000 0.50274 0.75059 1.00000
  Ru1 Ru 0.07068 0.49824 0.25036 1.00000
  Ru2 Ru 0.57068 0.50176 0.74964 1.00000
  Ru3 Ru 0.42932 0.49824 0.25036 1.00000
  Ru4 Ru 0.92932 0.50176 0.74964 1.00000
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