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LaH5Rh

Alexandria ALEX

Alex-ID: agm006649526 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LaH5Rh
Alex-ID
agm006649526
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.68
ų
Cell a
4.7516
Å
Cell b
4.8358
Å
Cell c
7.2218
Å
α angle
87.15
°
β angle
88.59
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH5Rh
La
2.00 · 14.3%
H
10.00 · 71.4%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.5799
eV/atom
Corrected total energy
-65.0739
eV
Raw total energy
-65.0739
eV

Electronic Structure

Indirect band gap
0.3417
eV
Direct band gap
0.5761
eV
DOS at Fermi level
0.6890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1488_spg15

Decomposition

LaH5Rh

Computed at

2025-01-14 21:24:00

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: agm006649526).

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 agm006649526
data_agm006649526
_cell_length_a     4.75159
_cell_length_b     4.83576
_cell_length_c     7.22184
_cell_angle_alpha  87.15178
_cell_angle_beta   88.58627
_cell_angle_gamma  59.41481
_cell_volume       142.67683
_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 0.67180 0.66286 0.74969 1.00000
  La2 La 0.32820 0.33714 0.25031 1.00000
  H1 H 0.10899 0.27560 0.96402 1.00000
  H2 H 0.39219 0.86462 0.44659 1.00000
  H3 H 0.88457 0.38606 0.46007 1.00000
  H4 H 0.04628 0.98115 0.74980 1.00000
  H5 H 0.39323 0.74565 0.05312 1.00000
  H6 H 0.60677 0.25435 0.94688 1.00000
  H7 H 0.95372 0.01885 0.25020 1.00000
  H8 H 0.11543 0.61394 0.53993 1.00000
  H9 H 0.60781 0.13538 0.55341 1.00000
  H10 H 0.89101 0.72440 0.03598 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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