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ZrCdH6

Alexandria ALEX

Alex-ID: agm079801616 · Space group: Pm (#6)

Basic Information

Formula
ZrCdH6
Alex-ID
agm079801616
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
67.23
ų
Cell a
6.0920
Å
Cell b
5.5527
Å
Cell c
3.9344
Å
α angle
44.89
°
β angle
49.80
°
γ angle
49.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCdH6
Zr
1.00 · 12.5%
Cd
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2505
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-29.1472
eV
Raw total energy
-29.1472
eV

Electronic Structure

Indirect band gap
0.2367
eV
Direct band gap
0.2367
eV
DOS at Fermi level
0.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CdH4 ZrH2

Computed at

2025-06-26 07:01:38

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: agm079801616).

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 agm079801616
data_agm079801616
_cell_length_a     6.09202
_cell_length_b     5.55267
_cell_length_c     3.93439
_cell_angle_alpha  44.88732
_cell_angle_beta   49.80101
_cell_angle_gamma  49.80569
_cell_volume       67.22964
_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
  Zr1 Zr 0.65591 0.66511 0.96046 1.00000
  Cd1 Cd 0.01568 0.00709 0.75919 1.00000
  H1 H 0.59935 0.14853 0.31742 1.00000
  H2 H 0.04146 0.29074 0.94919 1.00000
  H3 H 0.42929 0.72720 0.62436 1.00000
  H4 H 0.60032 0.14890 0.74761 1.00000
  H5 H 0.05496 0.70312 0.52274 1.00000
  H6 H 0.85302 0.55931 0.36903 1.00000
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