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AlCdH6Rh

Alexandria ALEX

Alex-ID: agm007663963 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
AlCdH6Rh
Alex-ID
agm007663963
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.85
ų
Cell a
4.8483
Å
Cell b
4.3929
Å
Cell c
6.5796
Å
α angle
106.60
°
β angle
106.17
°
γ angle
122.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCdH6Rh
Al
1.00 · 11.1%
Cd
1.00 · 11.1%
H
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-32.6012
eV
Raw total energy
-32.6012
eV

Electronic Structure

Indirect band gap
0.8965
eV
Direct band gap
1.7552
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

AlRh CdH4 H2

Computed at

2024-02-07 21:18:44

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: agm007663963).

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 agm007663963
data_agm007663963
_cell_length_a     4.84828
_cell_length_b     4.39292
_cell_length_c     6.57956
_cell_angle_alpha  106.60371
_cell_angle_beta   106.16869
_cell_angle_gamma  122.42873
_cell_volume       95.85474
_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
  Al1 Al 0.77181 0.33234 0.58180 1.00000
  Cd1 Cd 0.85447 0.07106 0.95313 1.00000
  H1 H 0.23958 0.35480 0.64780 1.00000
  H2 H 0.34139 0.75633 0.28881 1.00000
  H3 H 0.85753 0.05821 0.25329 1.00000
  H4 H 0.50749 0.39711 0.37939 1.00000
  H5 H 0.11806 0.77375 0.53800 1.00000
  H6 H 0.02007 0.70231 0.88813 1.00000
  Rh1 Rh 0.28955 0.55428 0.46974 1.00000
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