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Ag2H3Rh

Alexandria ALEX

Alex-ID: agm005694659 · Space group: C2/c (#15)

Basic Information

Formula
Ag2H3Rh
Alex-ID
agm005694659
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
121.66
ų
Cell a
5.5551
Å
Cell b
5.6802
Å
Cell c
5.4303
Å
α angle
60.05
°
β angle
59.71
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H3Rh
Ag
4.00 · 33.3%
H
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-45.2689
eV
Raw total energy
-45.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1055
eV
DOS at Fermi level
2.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1875_spg15

Decomposition

Ag H8Rh3 H2

Computed at

2023-07-10 00:48:55.464795

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: agm005694659).

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 agm005694659
data_agm005694659
_cell_length_a     5.55511
_cell_length_b     5.68024
_cell_length_c     5.43033
_cell_angle_alpha  60.04734
_cell_angle_beta   59.70842
_cell_angle_gamma  60.81753
_cell_volume       121.66367
_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
  Ag1 Ag 0.60662 0.26128 0.36376 1.00000
  Ag2 Ag 0.77038 0.75945 0.86531 1.00000
  Ag3 Ag 0.22962 0.24055 0.13469 1.00000
  Ag4 Ag 0.39338 0.73872 0.63624 1.00000
  H1 H 0.59344 0.24029 0.75272 1.00000
  H2 H 0.40656 0.75971 0.24728 1.00000
  H3 H 0.19177 0.02135 0.89883 1.00000
  H4 H 0.12323 0.47010 0.59769 1.00000
  H5 H 0.87677 0.52990 0.40231 1.00000
  H6 H 0.80823 0.97865 0.10117 1.00000
  Rh1 Rh 0.10150 0.74904 0.25094 1.00000
  Rh2 Rh 0.89850 0.25096 0.74906 1.00000
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