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Ca(H2Rh)3

Alexandria ALEX

Alex-ID: agm006528343 · Space group: Cm (#8)

Basic Information

Formula
Ca(H2Rh)3
Alex-ID
agm006528343
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.83
ų
Cell a
4.8168
Å
Cell b
4.7746
Å
Cell c
5.6824
Å
α angle
75.44
°
β angle
61.17
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Rh)3
Ca
1.00 · 10.0%
H
6.00 · 60.0%
Rh
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.3087
eV/atom
Corrected total energy
-46.5822
eV
Raw total energy
-46.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1614_spg1

Decomposition

H8Rh3 CaH3Rh Rh

Computed at

2024-02-28 07:21:41.272545

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: agm006528343).

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 agm006528343
data_agm006528343
_cell_length_a     4.81677
_cell_length_b     4.77459
_cell_length_c     5.68237
_cell_angle_alpha  75.43861
_cell_angle_beta   61.17046
_cell_angle_gamma  59.69007
_cell_volume       98.83164
_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 0.21299 0.00515 0.62891 1.00000
  H1 H 0.11133 0.48793 0.80707 1.00000
  H2 H 0.49513 0.36042 0.25257 1.00000
  H3 H 0.22590 0.99656 0.22216 1.00000
  H4 H 0.62985 0.00258 0.80258 1.00000
  H5 H 0.59650 0.51750 0.80731 1.00000
  H6 H 0.85694 0.63336 0.25374 1.00000
  Rh1 Rh 0.65752 0.66425 0.02237 1.00000
  Rh2 Rh 0.32226 0.33512 0.02182 1.00000
  Rh3 Rh 0.89158 0.99714 0.18147 1.00000
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