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As2H5Rh2

Alexandria ALEX

Alex-ID: agm007084643 · Space group: C2/m (#12)

Basic Information

Formula
As2H5Rh2
Alex-ID
agm007084643
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.58
ų
Cell a
4.0857
Å
Cell b
4.0857
Å
Cell c
6.0795
Å
α angle
93.07
°
β angle
93.07
°
γ angle
70.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H5Rh2
As
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-40.2113
eV
Raw total energy
-40.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_617_spg12

Decomposition

AsH9 As2Rh AsRh2

Computed at

2024-03-05 12:03:16.900239

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: agm007084643).

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 agm007084643
data_agm007084643
_cell_length_a     4.08569
_cell_length_b     4.08569
_cell_length_c     6.07949
_cell_angle_alpha  93.07032
_cell_angle_beta   93.07032
_cell_angle_gamma  70.71369
_cell_volume       95.58198
_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
  As1 As 0.46318 0.46318 0.29300 1.00000
  As2 As 0.53682 0.53682 0.70700 1.00000
  H1 H 0.76036 0.76036 0.56328 1.00000
  H2 H 0.23964 0.23964 0.43672 1.00000
  H3 H 0.85008 0.85008 0.04940 1.00000
  H4 H 0.14992 0.14992 0.95060 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.06672 0.06672 0.22366 1.00000
  Rh2 Rh 0.93328 0.93328 0.77634 1.00000
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