Navigation

HEAS Data Platform · Materials Science Database

LaH6Rh5

Alexandria ALEX

Alex-ID: agm006539619 · Space group: C2/m (#12)

Basic Information

Formula
LaH6Rh5
Alex-ID
agm006539619
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.40
ų
Cell a
5.4208
Å
Cell b
5.7341
Å
Cell c
4.8204
Å
α angle
76.63
°
β angle
90.00
°
γ angle
61.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH6Rh5
La
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-64.9063
eV
Raw total energy
-64.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.8329
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_122_spg12

Decomposition

LaH6Rh Rh

Computed at

2024-03-06 11:12:42.046396

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: agm006539619).

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 agm006539619
data_agm006539619
_cell_length_a     5.42079
_cell_length_b     5.73411
_cell_length_c     4.82043
_cell_angle_alpha  76.63044
_cell_angle_beta   89.99971
_cell_angle_gamma  61.77747
_cell_volume       127.39546
_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 0.99991 0.87514 0.99961 1.00000
  H1 H 0.59469 0.12754 0.28882 1.00000
  H2 H 0.40539 0.62220 0.71135 1.00000
  H3 H 0.84741 0.62236 0.71135 1.00000
  H4 H 0.15255 0.12758 0.28874 1.00000
  H5 H 0.62883 0.61945 0.28192 1.00000
  H6 H 0.37147 0.13059 0.71816 1.00000
  Rh1 Rh 0.50010 0.37486 0.50005 1.00000
  Rh2 Rh 0.28194 0.31114 0.00614 1.00000
  Rh3 Rh 0.99996 0.37518 0.49993 1.00000
  Rh4 Rh 0.71792 0.43890 0.99390 1.00000
  Rh5 Rh 0.49987 0.87499 0.50003 1.00000
Get direct link