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NaH4Ru

Alexandria ALEX

Alex-ID: agm003744293 · Space group: P2_1/c (#14)

Basic Information

Formula
NaH4Ru
Alex-ID
agm003744293
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
96.79
ų
Cell a
4.5776
Å
Cell b
4.5663
Å
Cell c
4.6310
Å
α angle
90.00
°
β angle
90.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH4Ru
Na
2.00 · 16.7%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2217
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-47.2685
eV
Raw total energy
-47.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
4.8694
Total magnetisation
-1.0343
μB

Additional Information

Prototype ID

ABC4_54_spg127

Decomposition

H8Ru3 Na2H7Ru Ru

Computed at

2022-04-18 13:31:04.334345

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: agm003744293).

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 agm003744293
data_agm003744293
_cell_length_a     4.57765
_cell_length_b     4.56634
_cell_length_c     4.63102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.73695
_cell_angle_gamma  90.00000
_cell_volume       96.79472
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  H1 H 0.99991 0.50455 0.12305 1.00000
  H2 H 0.50009 0.00455 0.87695 1.00000
  H3 H 0.34414 0.34547 0.45592 1.00000
  H4 H 0.15586 0.84547 0.54408 1.00000
  H5 H 0.00009 0.49545 0.87695 1.00000
  H6 H 0.49991 0.99545 0.12305 1.00000
  H7 H 0.65586 0.65453 0.54408 1.00000
  H8 H 0.84414 0.15453 0.45592 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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