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ZnCd2H8Se

Alexandria ALEX

Alex-ID: agm007264348 · Space group: P-1 (#2)

Basic Information

Formula
ZnCd2H8Se
Alex-ID
agm007264348
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.92
ų
Cell a
5.8569
Å
Cell b
5.4264
Å
Cell c
5.9265
Å
α angle
66.39
°
β angle
58.87
°
γ angle
85.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd2H8Se
Zn
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.0499
eV/atom
Corrected total energy
-31.9347
eV
Raw total energy
-31.9347
eV

Electronic Structure

Indirect band gap
0.0920
eV
Direct band gap
1.1005
eV
DOS at Fermi level
0.8082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1967_spg2

Decomposition

CdH4 ZnSe

Computed at

2024-02-09 00:08:47

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: agm007264348).

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 agm007264348
data_agm007264348
_cell_length_a     5.85689
_cell_length_b     5.42637
_cell_length_c     5.92647
_cell_angle_alpha  66.39162
_cell_angle_beta   58.87359
_cell_angle_gamma  85.16362
_cell_volume       145.92174
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.73644 0.17475 0.57030 1.00000
  Cd2 Cd 0.26356 0.82525 0.42970 1.00000
  H1 H 0.01030 0.86767 0.32267 1.00000
  H2 H 0.38286 0.05828 0.76260 1.00000
  H3 H 0.67300 0.54028 0.73617 1.00000
  H4 H 0.98970 0.13233 0.67733 1.00000
  H5 H 0.61714 0.94172 0.23740 1.00000
  H6 H 0.32700 0.45972 0.26383 1.00000
  H7 H 0.52582 0.52335 0.77744 1.00000
  H8 H 0.47418 0.47665 0.22256 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
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