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Mg5H5Rh

Alexandria ALEX

Alex-ID: agm007338220 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mg5H5Rh
Alex-ID
agm007338220
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.16
ų
Cell a
5.8032
Å
Cell b
5.8032
Å
Cell c
7.8795
Å
α angle
69.22
°
β angle
69.22
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5H5Rh
Mg
5.00 · 45.5%
H
5.00 · 45.5%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-32.7619
eV
Raw total energy
-32.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
3.2572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Mg2H4Rh Mg44Rh7 MgH2

Computed at

2024-03-15 19:18:38.394482

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: agm007338220).

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 agm007338220
data_agm007338220
_cell_length_a     5.80319
_cell_length_b     5.80319
_cell_length_c     7.87951
_cell_angle_alpha  69.22244
_cell_angle_beta   69.22244
_cell_angle_gamma  34.67556
_cell_volume       140.15796
_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
  Mg1 Mg 0.31546 0.31546 0.81758 1.00000
  Mg2 Mg 0.36507 0.36507 0.34080 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.63493 0.63493 0.65920 1.00000
  Mg5 Mg 0.68454 0.68454 0.18242 1.00000
  H1 H 0.16226 0.16226 0.48246 1.00000
  H2 H 0.05184 0.05184 0.25834 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.94816 0.94816 0.74166 1.00000
  H5 H 0.83774 0.83774 0.51754 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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