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Na2GaH6Rh

Alexandria ALEX

Alex-ID: agm007393442 · Space group: Cm (#8)

Basic Information

Formula
Na2GaH6Rh
Alex-ID
agm007393442
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.78
ų
Cell a
5.0654
Å
Cell b
5.8096
Å
Cell c
5.0959
Å
α angle
72.77
°
β angle
110.67
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2GaH6Rh
Na
2.00 · 20.0%
Ga
1.00 · 10.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-34.6786
eV
Raw total energy
-34.6786
eV

Electronic Structure

Indirect band gap
1.6016
eV
Direct band gap
2.2874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_593_spg1

Decomposition

NaH9 NaGaH6 Ga17Rh10 Na3H6Rh

Computed at

2024-03-05 17:50:00.673224

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: agm007393442).

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 agm007393442
data_agm007393442
_cell_length_a     5.06543
_cell_length_b     5.80963
_cell_length_c     5.09589
_cell_angle_alpha  72.77071
_cell_angle_beta   110.66980
_cell_angle_gamma  107.44302
_cell_volume       130.77759
_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 0.11774 0.63528 0.04849 1.00000
  Na2 Na 0.52235 0.27052 0.64324 1.00000
  Ga1 Ga 0.78783 0.85937 0.38279 1.00000
  H1 H 0.93975 0.23517 0.23898 1.00000
  H2 H 0.25745 0.03742 0.90258 1.00000
  H3 H 0.79226 0.92802 0.94088 1.00000
  H4 H 0.23391 0.92793 0.37064 1.00000
  H5 H 0.02120 0.33830 0.76961 1.00000
  H6 H 0.40408 0.33774 0.14414 1.00000
  Rh1 Rh 0.09856 0.12772 0.07073 1.00000
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