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Mg(H3Rh)4

Alexandria ALEX

Alex-ID: agm006011189 · Space group: Im-3 (#204)

Basic Information

Formula
Mg(H3Rh)4
Alex-ID
agm006011189
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
131.06
ų
Cell a
5.5424
Å
Cell b
5.5424
Å
Cell c
5.5424
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H3Rh)4
Mg
1.00 · 5.9%
H
12.00 · 70.6%
Rh
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-71.9787
eV
Raw total energy
-71.9787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6983
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

MgH5Rh2 H8Rh3 H2

Computed at

2023-07-10 05:24:17.803655

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: agm006011189).

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 agm006011189
data_agm006011189
_cell_length_a     5.54235
_cell_length_b     5.54235
_cell_length_c     5.54235
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47124
_cell_angle_gamma  109.47123
_cell_volume       131.05701
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81132 0.32404 0.13537 1.00000
  H2 H 0.32404 0.51272 0.18868 1.00000
  H3 H 0.86463 0.18868 0.67596 1.00000
  H4 H 0.32404 0.13537 0.81132 1.00000
  H5 H 0.13537 0.81132 0.32404 1.00000
  H6 H 0.67596 0.48728 0.81132 1.00000
  H7 H 0.51272 0.18868 0.32404 1.00000
  H8 H 0.48728 0.81132 0.67596 1.00000
  H9 H 0.67596 0.86463 0.18868 1.00000
  H10 H 0.81132 0.67596 0.48728 1.00000
  H11 H 0.18868 0.32404 0.51272 1.00000
  H12 H 0.18868 0.67596 0.86463 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
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