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MgAl2H6Rh

Alexandria ALEX

Alex-ID: agm007690475 · Space group: P1 (#1)

Basic Information

Formula
MgAl2H6Rh
Alex-ID
agm007690475
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.02
ų
Cell a
4.4230
Å
Cell b
4.7277
Å
Cell c
5.1528
Å
α angle
115.72
°
β angle
88.71
°
γ angle
91.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H6Rh
Mg
1.00 · 10.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-37.7813
eV
Raw total energy
-37.7813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1270_spg8

Decomposition

MgH6 Al5Rh2 AlRh

Computed at

2024-02-09 03:08:24

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: agm007690475).

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 agm007690475
data_agm007690475
_cell_length_a     4.42302
_cell_length_b     4.72772
_cell_length_c     5.15280
_cell_angle_alpha  115.72449
_cell_angle_beta   88.70928
_cell_angle_gamma  91.64935
_cell_volume       97.02421
_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 0.91437 0.01542 0.40918 1.00000
  Al1 Al 0.60537 0.32223 0.05792 1.00000
  Al2 Al 0.59633 0.66733 0.73847 1.00000
  H1 H 0.18065 0.66533 0.60659 1.00000
  H2 H 0.03911 0.33799 0.18437 1.00000
  H3 H 0.18656 0.22412 0.73572 1.00000
  H4 H 0.57995 0.29012 0.43143 1.00000
  H5 H 0.17794 0.78679 0.07986 1.00000
  H6 H 0.61203 0.69381 0.35722 1.00000
  Rh1 Rh 0.10769 0.99687 0.89925 1.00000
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