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AgH3Rh

Alexandria ALEX

Alex-ID: agm003068554 · Space group: P2_1/m (#11)

Basic Information

Formula
AgH3Rh
Alex-ID
agm003068554
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
86.97
ų
Cell a
4.6765
Å
Cell b
2.8891
Å
Cell c
6.5893
Å
α angle
90.01
°
β angle
90.01
°
γ angle
77.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgH3Rh
H
6.00 · 60.0%
Rh
2.00 · 20.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-39.9813
eV
Raw total energy
-39.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.5525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Ag H8Rh3 H2

Computed at

2016-03-09 20:35:12

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: agm003068554).

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 agm003068554
data_agm003068554
_cell_length_a     4.67653
_cell_length_b     2.88909
_cell_length_c     6.58927
_cell_angle_alpha  90.01164
_cell_angle_beta   90.01227
_cell_angle_gamma  77.65466
_cell_volume       86.96847
_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
  H1 H 0.40555 0.64157 0.44281 1.00000
  H2 H 0.30531 0.17076 0.73715 1.00000
  H3 H 0.96596 0.79454 0.94273 1.00000
  H4 H 0.96589 0.79447 0.53148 1.00000
  H5 H 0.40566 0.64174 0.03144 1.00000
  H6 H 0.06583 0.26720 0.23712 1.00000
  Rh1 Rh 0.18575 0.21802 0.98717 1.00000
  Rh2 Rh 0.18566 0.21798 0.48712 1.00000
  Ag1 Ag 0.70488 0.88898 0.23730 1.00000
  Ag2 Ag 0.66649 0.54789 0.73724 1.00000
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