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Na8H4Rh

Alexandria ALEX

Alex-ID: agm098082045 · Space group: Cm (#8)

Basic Information

Formula
Na8H4Rh
Alex-ID
agm098082045
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
250.59
ų
Cell a
3.2943
Å
Cell b
8.9130
Å
Cell c
9.6848
Å
α angle
64.21
°
β angle
90.03
°
γ angle
79.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8H4Rh
Na
8.00 · 61.5%
H
4.00 · 30.8%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.0481
eV/atom
Corrected total energy
-31.4885
eV
Raw total energy
-31.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1788_spg1

Decomposition

Na3H6Rh Na Rh

Computed at

2025-06-15 16:02:45

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: agm098082045).

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 agm098082045
data_agm098082045
_cell_length_a     3.29427
_cell_length_b     8.91301
_cell_length_c     9.68478
_cell_angle_alpha  64.21252
_cell_angle_beta   90.02693
_cell_angle_gamma  79.35478
_cell_volume       250.58577
_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 0.13438 0.03916 0.27213 1.00000
  Na2 Na 0.28211 0.74947 0.97763 1.00000
  Na3 Na 0.37605 0.54494 0.62070 1.00000
  Na4 Na 0.06437 0.17586 0.72785 1.00000
  Na5 Na 0.79653 0.71385 0.27508 1.00000
  Na6 Na 0.48014 0.35122 0.35788 1.00000
  Na7 Na 0.96807 0.37020 0.97599 1.00000
  Na8 Na 0.69729 0.91301 0.60734 1.00000
  H1 H 0.16405 0.98033 0.04631 1.00000
  H2 H 0.89874 0.52914 0.15406 1.00000
  H3 H 0.91772 0.45475 0.49923 1.00000
  H4 H 0.09320 0.12494 0.47597 1.00000
  Rh1 Rh 0.62735 0.05312 0.00983 1.00000
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