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Mg(H3Rh4)2

Alexandria ALEX

Alex-ID: agm006589653 · Space group: P-1 (#2)

Basic Information

Formula
Mg(H3Rh4)2
Alex-ID
agm006589653
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.84
ų
Cell a
4.9383
Å
Cell b
4.9544
Å
Cell c
7.4079
Å
α angle
91.12
°
β angle
107.97
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(H3Rh4)2
Mg
1.00 · 6.7%
H
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-81.0935
eV
Raw total energy
-81.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
17.7462
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

AB6C8_132_spg148

Decomposition

MgH5Rh2 H8Rh3 Rh

Computed at

2024-02-28 14:03:19.306058

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: agm006589653).

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 agm006589653
data_agm006589653
_cell_length_a     4.93827
_cell_length_b     4.95441
_cell_length_c     7.40787
_cell_angle_alpha  91.11954
_cell_angle_beta   107.96517
_cell_angle_gamma  119.47989
_cell_volume       146.83670
_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 0.11321 0.69120 0.17903 1.00000
  H2 H 0.51364 0.58842 0.81059 1.00000
  H3 H 0.06444 0.85981 0.59625 1.00000
  H4 H 0.93556 0.14019 0.40375 1.00000
  H5 H 0.48636 0.41158 0.18941 1.00000
  H6 H 0.88679 0.30880 0.82097 1.00000
  Rh1 Rh 0.46286 0.89418 0.67309 1.00000
  Rh2 Rh 0.23828 0.45755 0.33340 1.00000
  Rh3 Rh 0.88799 0.76850 0.32706 1.00000
  Rh4 Rh 0.33655 0.67482 0.00123 1.00000
  Rh5 Rh 0.66345 0.32519 0.99877 1.00000
  Rh6 Rh 0.11201 0.23150 0.67294 1.00000
  Rh7 Rh 0.76172 0.54245 0.66660 1.00000
  Rh8 Rh 0.53714 0.10582 0.32691 1.00000
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