Navigation

HEAS Data Platform · Materials Science Database

Ca(H4Rh)2

Alexandria ALEX

Alex-ID: agm003535518 · Space group: C2/m (#12)

Basic Information

Formula
Ca(H4Rh)2
Alex-ID
agm003535518
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.39
ų
Cell a
3.7471
Å
Cell b
4.9753
Å
Cell c
4.9753
Å
α angle
114.51
°
β angle
90.57
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(H4Rh)2
Ca
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-46.0344
eV
Raw total energy
-46.0344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1243
eV
DOS at Fermi level
1.1881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_543_spg12

Decomposition

Ca3(H6Rh)2 H8Rh3 H2

Computed at

2022-03-15 08:34:50.741482

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: agm003535518).

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 agm003535518
data_agm003535518
_cell_length_a     3.74712
_cell_length_b     4.97533
_cell_length_c     4.97533
_cell_angle_alpha  114.50563
_cell_angle_beta   90.56912
_cell_angle_gamma  90.56912
_cell_volume       84.38633
_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 0.00000 0.00000 1.00000
  H1 H 0.99089 0.96362 0.67663 1.00000
  H2 H 0.99089 0.67663 0.96362 1.00000
  H3 H 0.24295 0.52204 0.52204 1.00000
  H4 H 0.50000 0.69285 0.30715 1.00000
  H5 H 0.50000 0.30715 0.69285 1.00000
  H6 H 0.75705 0.47796 0.47796 1.00000
  H7 H 0.00911 0.32337 0.03638 1.00000
  H8 H 0.00911 0.03638 0.32337 1.00000
  Rh1 Rh 0.00000 0.32165 0.67835 1.00000
  Rh2 Rh 0.00000 0.67835 0.32165 1.00000
Get direct link