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Mg3H8Rh

Alexandria ALEX

Alex-ID: agm007417029 · Space group: P-1 (#2)

Basic Information

Formula
Mg3H8Rh
Alex-ID
agm007417029
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.96
ų
Cell a
4.5349
Å
Cell b
5.0587
Å
Cell c
5.5843
Å
α angle
72.91
°
β angle
74.45
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H8Rh
Mg
3.00 · 25.0%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.2722
eV/atom
Corrected total energy
-41.3197
eV
Raw total energy
-41.3197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_370_spg8

Decomposition

Mg2H7Rh Mg2H5Rh MgH2

Computed at

2025-05-27 07:54:03

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: agm007417029).

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 agm007417029
data_agm007417029
_cell_length_a     4.53486
_cell_length_b     5.05874
_cell_length_c     5.58430
_cell_angle_alpha  72.91335
_cell_angle_beta   74.45298
_cell_angle_gamma  75.62463
_cell_volume       115.95661
_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 0.50000 1.00000
  Mg2 Mg 0.57876 0.62411 0.20395 1.00000
  Mg3 Mg 0.42124 0.37589 0.79605 1.00000
  H1 H 0.24516 0.09092 0.71229 1.00000
  H2 H 0.76352 0.33366 0.97354 1.00000
  H3 H 0.77304 0.88998 0.86513 1.00000
  H4 H 0.75484 0.90908 0.28771 1.00000
  H5 H 0.23648 0.66634 0.02646 1.00000
  H6 H 0.22696 0.11002 0.13487 1.00000
  H7 H 0.73678 0.35045 0.47757 1.00000
  H8 H 0.26322 0.64955 0.52243 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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