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La2H8Rh

Alexandria ALEX

Alex-ID: agm003529699 · Space group: Immm (#71)

Basic Information

Formula
La2H8Rh
Alex-ID
agm003529699
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
113.11
ų
Cell a
3.9384
Å
Cell b
4.4857
Å
Cell c
7.0641
Å
α angle
108.52
°
β angle
106.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2H8Rh
La
2.00 · 18.2%
H
8.00 · 72.7%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-48.1746
eV
Raw total energy
-48.1745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

LaH3 LaH5Rh

Computed at

2022-03-15 08:50:14.479497

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: agm003529699).

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 agm003529699
data_agm003529699
_cell_length_a     3.93842
_cell_length_b     4.48567
_cell_length_c     7.06407
_cell_angle_alpha  108.51938
_cell_angle_beta   106.18646
_cell_angle_gamma  90.00000
_cell_volume       113.10526
_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 0.85320 0.35302 0.70640 1.00000
  La2 La 0.14680 0.64698 0.29360 1.00000
  H1 H 0.39501 0.66608 0.79002 1.00000
  H2 H 0.60616 0.88156 0.21232 1.00000
  H3 H 0.76098 0.76043 0.52196 1.00000
  H4 H 0.00006 0.20071 0.00012 1.00000
  H5 H 0.23902 0.23957 0.47804 1.00000
  H6 H 0.39384 0.11844 0.78768 1.00000
  H7 H 0.60499 0.33392 0.20998 1.00000
  H8 H 0.99994 0.79929 0.99988 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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