Navigation

HEAS Data Platform · Materials Science Database

LaCr(H4Ru)2

Alexandria ALEX

Alex-ID: agm007256808 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
LaCr(H4Ru)2
Alex-ID
agm007256808
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
106.34
ų
Cell a
4.5089
Å
Cell b
4.5089
Å
Cell c
6.0401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCr(H4Ru)2
La
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.2010
eV/atom
Corrected total energy
-61.4322
eV
Raw total energy
-61.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.3059
Total magnetisation
2.6663
μB

Additional Information

Prototype ID

ABC2D8_249_spg5

Decomposition

H2 CrH2Ru LaH5Ru

Computed at

2024-02-09 05:47:55

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: agm007256808).

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 agm007256808
data_agm007256808
_cell_length_a     4.50887
_cell_length_b     4.50887
_cell_length_c     6.04006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.34278
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63050 0.93641 0.83284 1.00000
  H2 H 0.06359 0.69409 0.83284 1.00000
  H3 H 0.30591 0.36950 0.83284 1.00000
  H4 H 0.36950 0.06359 0.16716 1.00000
  H5 H 0.93641 0.30591 0.16716 1.00000
  H6 H 0.69409 0.63050 0.16716 1.00000
  H7 H 0.33333 0.66667 0.40220 1.00000
  H8 H 0.66667 0.33333 0.59780 1.00000
  Ru1 Ru 0.33333 0.66667 0.12428 1.00000
  Ru2 Ru 0.66667 0.33333 0.87572 1.00000
Get direct link