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CdHRh

Alexandria ALEX

Alex-ID: agm006715396 · Space group: C2/m (#12)

Basic Information

Formula
CdHRh
Alex-ID
agm006715396
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.85
ų
Cell a
3.0960
Å
Cell b
4.8501
Å
Cell c
6.0840
Å
α angle
120.79
°
β angle
104.87
°
γ angle
90.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHRh
Cd
2.00 · 33.3%
H
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-24.0750
eV
Raw total energy
-24.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0877
eV
DOS at Fermi level
1.9730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

CdHRh

Computed at

2024-02-25 10:48:38

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: agm006715396).

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 agm006715396
data_agm006715396
_cell_length_a     3.09598
_cell_length_b     4.85009
_cell_length_c     6.08396
_cell_angle_alpha  120.78907
_cell_angle_beta   104.86705
_cell_angle_gamma  90.17878
_cell_volume       74.85128
_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 0.10770 0.91399 0.21288 1.00000
  Cd2 Cd 0.89230 0.08601 0.78712 1.00000
  H1 H 0.77795 0.40908 0.56063 1.00000
  H2 H 0.22205 0.59092 0.43937 1.00000
  Rh1 Rh 0.36822 0.54370 0.73677 1.00000
  Rh2 Rh 0.63178 0.45630 0.26323 1.00000
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