Navigation

HEAS Data Platform · Materials Science Database

Cd3H2Rh3

Alexandria ALEX

Alex-ID: agm007256649 · Space group: Amm2 (#38)

Basic Information

Formula
Cd3H2Rh3
Alex-ID
agm007256649
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
108.52
ų
Cell a
7.3242
Å
Cell b
7.3242
Å
Cell c
3.3496
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H2Rh3
Cd
3.00 · 37.5%
H
2.00 · 25.0%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-32.2626
eV
Raw total energy
-32.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_141_spg12

Decomposition

CdHRh Rh Cd2Rh

Computed at

2024-03-15 15:42:13.141495

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: agm007256649).

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 agm007256649
data_agm007256649
_cell_length_a     7.32422
_cell_length_b     7.32422
_cell_length_c     3.34960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.84755
_cell_volume       108.51960
_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
  Cd1 Cd 0.92188 0.58231 0.00000 1.00000
  Cd2 Cd 0.58231 0.92188 0.00000 1.00000
  Cd3 Cd 0.26576 0.26576 0.00000 1.00000
  H1 H 0.08856 0.91726 0.50000 1.00000
  H2 H 0.91726 0.08856 0.50000 1.00000
  Rh1 Rh 0.09640 0.43361 0.50000 1.00000
  Rh2 Rh 0.74133 0.74133 0.50000 1.00000
  Rh3 Rh 0.43361 0.09640 0.50000 1.00000
Get direct link