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CaH6Rh

Alexandria ALEX

Alex-ID: agm079227166 · Space group: Imm2 (#44)

Basic Information

Formula
CaH6Rh
Alex-ID
agm079227166
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
90.07
ų
Cell a
4.8962
Å
Cell b
4.8964
Å
Cell c
4.9076
Å
α angle
111.50
°
β angle
112.92
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6Rh
Ca
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-30.7957
eV
Raw total energy
-30.7957
eV

Electronic Structure

Indirect band gap
0.3284
eV
Direct band gap
0.9740
eV
DOS at Fermi level
0.2154
Total magnetisation
1.0018
μB

Additional Information

Prototype ID

ABC6_2220_spg44

Decomposition

Ca3(H6Rh)2 H8Rh3 H2

Computed at

2025-06-26 15:38:53

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: agm079227166).

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 agm079227166
data_agm079227166
_cell_length_a     4.89619
_cell_length_b     4.89641
_cell_length_c     4.90761
_cell_angle_alpha  111.50243
_cell_angle_beta   112.92089
_cell_angle_gamma  104.02626
_cell_volume       90.06732
_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 0.63765 0.38757 0.37502 1.00000
  H1 H 0.10536 0.92210 0.87459 1.00000
  H2 H 0.51015 0.84632 0.79322 1.00000
  H3 H 0.67263 0.35591 0.87550 1.00000
  H4 H 0.67787 0.84189 0.95659 1.00000
  H5 H 0.10432 0.35397 0.30685 1.00000
  H6 H 0.67228 0.92251 0.44323 1.00000
  Rh1 Rh 0.86973 0.11975 0.87502 1.00000
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