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Zn2Cd2H5

Alexandria ALEX

Alex-ID: agm007180190 · Space group: P-1 (#2)

Basic Information

Formula
Zn2Cd2H5
Alex-ID
agm007180190
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
144.22
ų
Cell a
3.2084
Å
Cell b
7.3622
Å
Cell c
6.5321
Å
α angle
79.21
°
β angle
93.09
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cd2H5
Zn
2.00 · 22.2%
Cd
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2224
eV/atom
Formation energy
0.1831
eV/atom
Corrected total energy
-18.9544
eV
Raw total energy
-18.9544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_294_spg12

Decomposition

CdH4 Zn Cd

Computed at

2024-10-22 08:54:08.450840

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: agm007180190).

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 agm007180190
data_agm007180190
_cell_length_a     3.20845
_cell_length_b     7.36218
_cell_length_c     6.53210
_cell_angle_alpha  79.21092
_cell_angle_beta   93.09144
_cell_angle_gamma  73.30268
_cell_volume       144.22334
_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
  Zn1 Zn 0.42277 0.04552 0.16887 1.00000
  Zn2 Zn 0.57723 0.95448 0.83113 1.00000
  Cd1 Cd 0.65925 0.65182 0.53958 1.00000
  Cd2 Cd 0.34075 0.34818 0.46042 1.00000
  H1 H 0.33876 0.90009 0.37642 1.00000
  H2 H 0.66124 0.09991 0.62358 1.00000
  H3 H 0.32403 0.27273 0.19439 1.00000
  H4 H 0.67597 0.72727 0.80561 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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