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CaH7Rh5

Alexandria ALEX

Alex-ID: agm006583365 · Space group: P1 (#1)

Basic Information

Formula
CaH7Rh5
Alex-ID
agm006583365
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.24
ų
Cell a
5.3870
Å
Cell b
5.5543
Å
Cell c
5.5458
Å
α angle
60.28
°
β angle
62.83
°
γ angle
61.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH7Rh5
Ca
1.00 · 7.7%
H
7.00 · 53.8%
Rh
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-64.0621
eV
Raw total energy
-64.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
8.7230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_86_spg1

Decomposition

H8Rh3 CaH3Rh Rh

Computed at

2024-02-28 22:41:44.974189

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: agm006583365).

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 agm006583365
data_agm006583365
_cell_length_a     5.38699
_cell_length_b     5.55432
_cell_length_c     5.54579
_cell_angle_alpha  60.27628
_cell_angle_beta   62.82884
_cell_angle_gamma  61.47920
_cell_volume       121.24314
_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 0.08904 0.12679 0.72226 1.00000
  H1 H 0.79450 0.60992 0.42169 1.00000
  H2 H 0.53007 0.24416 0.46695 1.00000
  H3 H 0.06535 0.61662 0.70519 1.00000
  H4 H 0.03057 0.15574 0.28726 1.00000
  H5 H 0.61814 0.78432 0.87705 1.00000
  H6 H 0.18316 0.78018 0.21505 1.00000
  H7 H 0.59075 0.26513 0.89985 1.00000
  Rh1 Rh 0.46131 0.47494 0.11805 1.00000
  Rh2 Rh 0.94103 0.54121 0.09019 1.00000
  Rh3 Rh 0.45747 0.51638 0.59636 1.00000
  Rh4 Rh 0.81966 0.89187 0.47907 1.00000
  Rh5 Rh 0.41895 0.99274 0.12104 1.00000
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