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MgAl(H4Rh)2

Alexandria ALEX

Alex-ID: agm007483704 · Space group: P1 (#1)

Basic Information

Formula
MgAl(H4Rh)2
Alex-ID
agm007483704
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.25
ų
Cell a
4.8317
Å
Cell b
4.8720
Å
Cell c
5.0511
Å
α angle
117.69
°
β angle
91.57
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl(H4Rh)2
Mg
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-48.7687
eV
Raw total energy
-48.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2121_spg1

Decomposition

Mg2H7Rh MgH5Rh2 H2 AlRh

Computed at

2024-03-16 03:57:08.418308

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: agm007483704).

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 agm007483704
data_agm007483704
_cell_length_a     4.83172
_cell_length_b     4.87204
_cell_length_c     5.05108
_cell_angle_alpha  117.68891
_cell_angle_beta   91.56809
_cell_angle_gamma  89.28634
_cell_volume       105.24828
_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 0.74905 0.00068 0.14271 1.00000
  Al1 Al 0.29390 0.10888 0.62871 1.00000
  H1 H 0.99668 0.65845 0.92131 1.00000
  H2 H 0.62995 0.49568 0.17389 1.00000
  H3 H 0.10636 0.28546 0.01250 1.00000
  H4 H 0.47435 0.52735 0.77829 1.00000
  H5 H 0.19791 0.71286 0.46902 1.00000
  H6 H 0.95374 0.25457 0.50436 1.00000
  H7 H 0.34023 0.02600 0.22592 1.00000
  H8 H 0.66528 0.96619 0.70271 1.00000
  Rh1 Rh 0.30028 0.64082 0.11993 1.00000
  Rh2 Rh 0.79228 0.32307 0.82065 1.00000
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