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NaNb2H6Rh

Alexandria ALEX

Alex-ID: agm007309167 · Space group: R3 (#146)

Basic Information

Formula
NaNb2H6Rh
Alex-ID
agm007309167
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
127.28
ų
Cell a
4.8180
Å
Cell b
4.8102
Å
Cell c
6.9255
Å
α angle
90.37
°
β angle
110.26
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNb2H6Rh
Na
1.00 · 10.0%
Nb
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
-0.1483
eV/atom
Corrected total energy
-49.7309
eV
Raw total energy
-49.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
5.0947
Total magnetisation
0.7885
μB

Additional Information

Prototype ID

ABC2D6_391_spg1

Decomposition

Na3H6Rh Na3H9Rh2 NbH2 NbRh3

Computed at

2024-10-22 09:02:40.090803

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: agm007309167).

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 agm007309167
data_agm007309167
_cell_length_a     4.81803
_cell_length_b     4.81025
_cell_length_c     6.92545
_cell_angle_alpha  90.36639
_cell_angle_beta   110.26311
_cell_angle_gamma  119.92818
_cell_volume       127.28354
_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 0.67102 0.84535 0.67139 1.00000
  Nb1 Nb 0.33640 0.68394 0.16679 1.00000
  Nb2 Nb 0.01176 0.02026 0.18097 1.00000
  H1 H 0.46925 0.06510 0.38227 1.00000
  H2 H 0.16971 0.43618 0.38034 1.00000
  H3 H 0.79931 0.76772 0.38157 1.00000
  H4 H 0.99164 0.75256 0.96229 1.00000
  H5 H 0.05672 0.26465 0.96255 1.00000
  H6 H 0.54674 0.81893 0.96236 1.00000
  Rh1 Rh 0.74536 0.38860 0.28198 1.00000
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