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LaMg2H8Rh

Alexandria ALEX

Alex-ID: agm007422005 · Space group: P2/m (#10)

Basic Information

Formula
LaMg2H8Rh
Alex-ID
agm007422005
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
119.92
ų
Cell a
4.4921
Å
Cell b
4.6782
Å
Cell c
5.8639
Å
α angle
76.69
°
β angle
89.71
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMg2H8Rh
La
1.00 · 8.3%
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-46.1872
eV
Raw total energy
-46.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

LaH3 Mg2H5Rh

Computed at

2024-03-05 22:17:42.846241

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: agm007422005).

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 agm007422005
data_agm007422005
_cell_length_a     4.49206
_cell_length_b     4.67820
_cell_length_c     5.86394
_cell_angle_alpha  76.68590
_cell_angle_beta   89.71480
_cell_angle_gamma  89.80715
_cell_volume       119.91527
_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 0.50000 0.50000 1.00000
  Mg1 Mg 0.50150 0.93101 0.76768 1.00000
  Mg2 Mg 0.49850 0.06899 0.23232 1.00000
  H1 H 0.74781 0.73020 0.10452 1.00000
  H2 H 0.25137 0.72693 0.10082 1.00000
  H3 H 0.00332 0.06175 0.29260 1.00000
  H4 H 0.25219 0.26980 0.89548 1.00000
  H5 H 0.74863 0.27307 0.89918 1.00000
  H6 H 0.99668 0.93825 0.70740 1.00000
  H7 H 0.50120 0.27315 0.48157 1.00000
  H8 H 0.49880 0.72685 0.51843 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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