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ZrZn2CdH8

Alexandria ALEX

Alex-ID: agm007444564 · Space group: C2 (#5)

Basic Information

Formula
ZrZn2CdH8
Alex-ID
agm007444564
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.97
ų
Cell a
4.9464
Å
Cell b
4.9464
Å
Cell c
5.8058
Å
α angle
102.01
°
β angle
77.99
°
γ angle
107.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn2CdH8
Zr
1.00 · 8.3%
Zn
2.00 · 16.7%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.0447
eV/atom
Corrected total energy
-38.4822
eV
Raw total energy
-38.4822
eV

Electronic Structure

Indirect band gap
0.5389
eV
Direct band gap
1.1905
eV
DOS at Fermi level
0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_131_spg2

Decomposition

ZnH2 ZrH2 Zn CdH4

Computed at

2025-05-27 09:07:34

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: agm007444564).

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 agm007444564
data_agm007444564
_cell_length_a     4.94636
_cell_length_b     4.94636
_cell_length_c     5.80579
_cell_angle_alpha  102.01460
_cell_angle_beta   77.98540
_cell_angle_gamma  107.36151
_cell_volume       130.97318
_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 0.99491 0.99491 0.50000 1.00000
  Zn1 Zn 0.61593 0.36323 0.61490 1.00000
  Zn2 Zn 0.36323 0.61593 0.38510 1.00000
  Cd1 Cd 0.02304 0.02304 0.00000 1.00000
  H1 H 0.25522 0.84635 0.63867 1.00000
  H2 H 0.70786 0.14824 0.76692 1.00000
  H3 H 0.23990 0.32585 0.72111 1.00000
  H4 H 0.84635 0.25522 0.36133 1.00000
  H5 H 0.70598 0.76484 0.27473 1.00000
  H6 H 0.14824 0.70786 0.23308 1.00000
  H7 H 0.32585 0.23990 0.27889 1.00000
  H8 H 0.76484 0.70598 0.72527 1.00000
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