Navigation

HEAS Data Platform · Materials Science Database

NaCu(H3Rh)2

Alexandria ALEX

Alex-ID: agm007394240 · Space group: P1 (#1)

Basic Information

Formula
NaCu(H3Rh)2
Alex-ID
agm007394240
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.04
ų
Cell a
4.8240
Å
Cell b
4.8018
Å
Cell c
4.8974
Å
α angle
120.79
°
β angle
119.32
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu(H3Rh)2
Na
1.00 · 10.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.1450
eV/atom
Corrected total energy
-41.0702
eV
Raw total energy
-41.0702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
1.6637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Na(H3Rh)2 Cu

Computed at

2024-03-15 22:53:05.933581

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: agm007394240).

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 agm007394240
data_agm007394240
_cell_length_a     4.82403
_cell_length_b     4.80184
_cell_length_c     4.89735
_cell_angle_alpha  120.79473
_cell_angle_beta   119.31510
_cell_angle_gamma  88.53791
_cell_volume       81.03953
_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 0.76502 0.22989 0.52738 1.00000
  Cu1 Cu 0.29593 0.72288 0.54913 1.00000
  H1 H 0.72955 0.72151 0.52721 1.00000
  H2 H 0.27018 0.11816 0.92113 1.00000
  H3 H 0.84849 0.32169 0.09269 1.00000
  H4 H 0.26990 0.28665 0.52744 1.00000
  H5 H 0.71811 0.75702 0.00771 1.00000
  H6 H 0.24348 0.71662 0.11970 1.00000
  Rh1 Rh 0.50457 0.47900 0.02454 1.00000
  Rh2 Rh 0.01638 0.98497 0.02629 1.00000
Get direct link