Navigation

HEAS Data Platform · Materials Science Database

NaNb(H4Rh)2

Alexandria ALEX

Alex-ID: agm007205745 · Space group: C2/m (#12)

Basic Information

Formula
NaNb(H4Rh)2
Alex-ID
agm007205745
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.44
ų
Cell a
4.9569
Å
Cell b
4.9569
Å
Cell c
7.5237
Å
α angle
54.80
°
β angle
54.80
°
γ angle
53.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb(H4Rh)2
Na
1.00 · 8.3%
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-53.7684
eV
Raw total energy
-53.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.2613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

Na(H3Rh)2 NbH2

Computed at

2024-03-05 22:41:57.075053

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: agm007205745).

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 agm007205745
data_agm007205745
_cell_length_a     4.95687
_cell_length_b     4.95687
_cell_length_c     7.52373
_cell_angle_alpha  54.79903
_cell_angle_beta   54.79903
_cell_angle_gamma  53.45144
_cell_volume       113.43880
_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 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18602 0.67321 0.26673 1.00000
  H2 H 0.00001 0.50989 0.15698 1.00000
  H3 H 0.81398 0.32679 0.73327 1.00000
  H4 H 0.49011 0.99999 0.84302 1.00000
  H5 H 0.50989 0.00001 0.15698 1.00000
  H6 H 0.32679 0.81398 0.73327 1.00000
  H7 H 0.67321 0.18602 0.26673 1.00000
  H8 H 0.99999 0.49011 0.84302 1.00000
  Rh1 Rh 0.62418 0.62418 0.10971 1.00000
  Rh2 Rh 0.37582 0.37582 0.89029 1.00000
Get direct link