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Ca(H2Rh)4

Alexandria ALEX

Alex-ID: agm006567142 · Space group: C2/m (#12)

Basic Information

Formula
Ca(H2Rh)4
Alex-ID
agm006567142
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.11
ų
Cell a
5.6583
Å
Cell b
5.6580
Å
Cell c
5.3971
Å
α angle
75.32
°
β angle
104.94
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H2Rh)4
Ca
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-60.7324
eV
Raw total energy
-60.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
3.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_280_spg12

Decomposition

H8Rh3 CaH3Rh Rh

Computed at

2024-02-29 15:23:11.237414

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: agm006567142).

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 agm006567142
data_agm006567142
_cell_length_a     5.65835
_cell_length_b     5.65803
_cell_length_c     5.39713
_cell_angle_alpha  75.31933
_cell_angle_beta   104.94376
_cell_angle_gamma  119.90012
_cell_volume       143.10689
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.89632 0.60976 0.84056 1.00000
  H2 H 0.38883 0.10262 0.83954 1.00000
  H3 H 0.38749 0.61122 0.84363 1.00000
  H4 H 0.88654 0.11154 0.82822 1.00000
  H5 H 0.11346 0.88846 0.17178 1.00000
  H6 H 0.61251 0.38878 0.15637 1.00000
  H7 H 0.61117 0.89738 0.16046 1.00000
  H8 H 0.10368 0.39024 0.15944 1.00000
  Rh1 Rh 0.75310 0.75300 0.00046 1.00000
  Rh2 Rh 0.24690 0.24700 0.99954 1.00000
  Rh3 Rh 0.25069 0.74958 0.00745 1.00000
  Rh4 Rh 0.74931 0.25042 0.99255 1.00000
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