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CaH6Rh5

Alexandria ALEX

Alex-ID: agm006547697 · Space group: P2/m (#10)

Basic Information

Formula
CaH6Rh5
Alex-ID
agm006547697
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
117.13
ų
Cell a
4.4378
Å
Cell b
4.1182
Å
Cell c
6.6660
Å
α angle
105.96
°
β angle
89.86
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH6Rh5
Ca
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-60.2509
eV
Raw total energy
-60.2509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

H8Rh3 CaH3Rh Rh

Computed at

2024-02-28 07:33:59.029590

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: agm006547697).

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 agm006547697
data_agm006547697
_cell_length_a     4.43775
_cell_length_b     4.11821
_cell_length_c     6.66603
_cell_angle_alpha  105.96386
_cell_angle_beta   89.86033
_cell_angle_gamma  90.12210
_cell_volume       117.12692
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72182 0.58143 0.79540 1.00000
  H2 H 0.25585 0.00015 0.50097 1.00000
  H3 H 0.27792 0.57990 0.79584 1.00000
  H4 H 0.72208 0.42010 0.20416 1.00000
  H5 H 0.74415 0.99985 0.49903 1.00000
  H6 H 0.27818 0.41857 0.20460 1.00000
  Rh1 Rh 0.49987 0.18313 0.34264 1.00000
  Rh2 Rh 0.99955 0.32036 0.65408 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00045 0.67964 0.34592 1.00000
  Rh5 Rh 0.50013 0.81687 0.65736 1.00000
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