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NaAg2(H3Rh)2

Alexandria ALEX

Alex-ID: agm006536765 · Space group: P-1 (#2)

Basic Information

Formula
NaAg2(H3Rh)2
Alex-ID
agm006536765
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.40
ų
Cell a
4.9174
Å
Cell b
5.5184
Å
Cell c
5.7833
Å
α angle
120.67
°
β angle
97.70
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg2(H3Rh)2
Na
1.00 · 9.1%
Ag
2.00 · 18.2%
H
6.00 · 54.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.0494
eV/atom
Corrected total energy
-41.7058
eV
Raw total energy
-41.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1107_spg12

Decomposition

Na(H3Rh)2 Ag

Computed at

2024-03-04 00:24:55.608072

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: agm006536765).

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 agm006536765
data_agm006536765
_cell_length_a     4.91741
_cell_length_b     5.51835
_cell_length_c     5.78334
_cell_angle_alpha  120.66813
_cell_angle_beta   97.70438
_cell_angle_gamma  89.69500
_cell_volume       133.40192
_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
  Ag1 Ag 0.73953 0.85037 0.42255 1.00000
  Ag2 Ag 0.26047 0.14963 0.57745 1.00000
  H1 H 0.09274 0.52133 0.71389 1.00000
  H2 H 0.44598 0.31107 0.30511 1.00000
  H3 H 0.34044 0.68727 0.26083 1.00000
  H4 H 0.65956 0.31273 0.73917 1.00000
  H5 H 0.55402 0.68893 0.69489 1.00000
  H6 H 0.90726 0.47867 0.28611 1.00000
  Rh1 Rh 0.75886 0.41045 0.53826 1.00000
  Rh2 Rh 0.24114 0.58955 0.46174 1.00000
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