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ZrZn(CdH4)2

Alexandria ALEX

Alex-ID: agm007444555 · Space group: P1 (#1)

Basic Information

Formula
ZrZn(CdH4)2
Alex-ID
agm007444555
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.44
ų
Cell a
5.6034
Å
Cell b
5.6042
Å
Cell c
5.6539
Å
α angle
94.43
°
β angle
63.27
°
γ angle
81.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn(CdH4)2
Zr
1.00 · 8.3%
Zn
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-38.3470
eV
Raw total energy
-38.3470
eV

Electronic Structure

Indirect band gap
1.0004
eV
Direct band gap
1.5553
eV
DOS at Fermi level
-0.0164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

ZrH2 Cd Zn CdH4

Computed at

2025-05-27 09:44:24

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: agm007444555).

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 agm007444555
data_agm007444555
_cell_length_a     5.60338
_cell_length_b     5.60425
_cell_length_c     5.65393
_cell_angle_alpha  94.43038
_cell_angle_beta   63.27016
_cell_angle_gamma  81.03216
_cell_volume       154.43656
_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 0.01967 0.00245 0.98021 1.00000
  Zn1 Zn 0.05224 0.50003 0.94486 1.00000
  Cd1 Cd 0.63387 0.00822 0.64888 1.00000
  Cd2 Cd 0.32556 0.01877 0.36964 1.00000
  H1 H 0.27260 0.83818 0.10949 1.00000
  H2 H 0.25908 0.68044 0.75717 1.00000
  H3 H 0.82904 0.74582 0.18765 1.00000
  H4 H 0.96822 0.28163 0.78558 1.00000
  H5 H 0.24116 0.25219 0.99466 1.00000
  H6 H 0.62865 0.16114 0.12466 1.00000
  H7 H 0.87891 0.16771 0.35797 1.00000
  H8 H 0.89099 0.84343 0.73924 1.00000
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