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ZrCdH6

Alexandria ALEX

Alex-ID: agm079248982 · Space group: P1 (#1)

Basic Information

Formula
ZrCdH6
Alex-ID
agm079248982
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.97
ų
Cell a
3.6328
Å
Cell b
3.7482
Å
Cell c
6.1240
Å
α angle
94.84
°
β angle
105.44
°
γ angle
119.05
°

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
0.2148
eV/atom
Formation energy
-0.0654
eV/atom
Corrected total energy
-29.4333
eV
Raw total energy
-29.4333
eV

Electronic Structure

Indirect band gap
0.9342
eV
Direct band gap
1.2522
eV
DOS at Fermi level
-0.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2_spg12

Decomposition

CdH4 ZrH2

Computed at

2025-06-26 06:58:17

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: agm079248982).

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 agm079248982
data_agm079248982
_cell_length_a     3.63280
_cell_length_b     3.74818
_cell_length_c     6.12402
_cell_angle_alpha  94.83800
_cell_angle_beta   105.43815
_cell_angle_gamma  119.04767
_cell_volume       67.97345
_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 0.81577 0.04885 0.97051 1.00000
  Cd1 Cd 0.49423 0.42644 0.49189 1.00000
  H1 H 0.04245 0.67651 0.09524 1.00000
  H2 H 0.28263 0.41835 0.83201 1.00000
  H3 H 0.51748 0.96799 0.61823 1.00000
  H4 H 0.44239 0.29836 0.15598 1.00000
  H5 H 0.02714 0.82282 0.77324 1.00000
  H6 H 0.87789 0.09069 0.31290 1.00000
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