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Ca2H5Rh2

Alexandria ALEX

Alex-ID: agm006341663 · Space group: C2/m (#12)

Basic Information

Formula
Ca2H5Rh2
Alex-ID
agm006341663
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.13
ų
Cell a
5.9718
Å
Cell b
5.9718
Å
Cell c
5.0067
Å
α angle
85.35
°
β angle
85.35
°
γ angle
35.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2H5Rh2
Ca
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.5427
eV/atom
Corrected total energy
-39.7901
eV
Raw total energy
-39.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_481_spg12

Decomposition

Ca4(H4Rh)3 CaH3Rh CaRh2

Computed at

2024-02-24 13:45:14

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: agm006341663).

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 agm006341663
data_agm006341663
_cell_length_a     5.97177
_cell_length_b     5.97177
_cell_length_c     5.00666
_cell_angle_alpha  85.34684
_cell_angle_beta   85.34684
_cell_angle_gamma  35.43027
_cell_volume       103.13021
_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
  Ca1 Ca 0.63072 0.63072 0.25245 1.00000
  Ca2 Ca 0.36928 0.36928 0.74755 1.00000
  H1 H 0.18539 0.18539 0.98843 1.00000
  H2 H 0.81461 0.81461 0.01157 1.00000
  H3 H 0.40416 0.40416 0.24533 1.00000
  H4 H 0.59584 0.59584 0.75467 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.09363 0.09363 0.75300 1.00000
  Rh2 Rh 0.90637 0.90637 0.24700 1.00000
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