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Na2AlH8Rh

Alexandria ALEX

Alex-ID: agm007436038 · Space group: C2/m (#12)

Basic Information

Formula
Na2AlH8Rh
Alex-ID
agm007436038
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.60
ų
Cell a
7.9220
Å
Cell b
7.9220
Å
Cell c
4.5903
Å
α angle
70.65
°
β angle
70.65
°
γ angle
34.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlH8Rh
Na
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-41.3416
eV
Raw total energy
-41.3416
eV

Electronic Structure

Indirect band gap
0.3915
eV
Direct band gap
1.2576
eV
DOS at Fermi level
0.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1345_spg12

Decomposition

NaAlH12 Na3H6Rh NaAlH4 AlRh

Computed at

2024-02-08 02:08:51

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: agm007436038).

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 agm007436038
data_agm007436038
_cell_length_a     7.92202
_cell_length_b     7.92202
_cell_length_c     4.59028
_cell_angle_alpha  70.65291
_cell_angle_beta   70.65291
_cell_angle_gamma  34.12516
_cell_volume       151.59845
_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
  Na1 Na 0.75856 0.75856 0.23767 1.00000
  Na2 Na 0.24144 0.24144 0.76233 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.30130 0.79783 0.15622 1.00000
  H2 H 0.90507 0.90507 0.33001 1.00000
  H3 H 0.79783 0.30130 0.15622 1.00000
  H4 H 0.69870 0.20217 0.84378 1.00000
  H5 H 0.09493 0.09493 0.66999 1.00000
  H6 H 0.20217 0.69870 0.84378 1.00000
  H7 H 0.76653 0.76653 0.73353 1.00000
  H8 H 0.23347 0.23347 0.26647 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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