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Sr6ZnCd2

Alexandria ALEX

Alex-ID: agm097799747 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr6ZnCd2
Alex-ID
agm097799747
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
403.86
ų
Cell a
5.9314
Å
Cell b
5.9314
Å
Cell c
11.4791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6ZnCd2
Sr
6.00 · 66.7%
Zn
1.00 · 11.1%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-13.1131
eV
Raw total energy
-13.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.9036
Total magnetisation
0.0469
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Sr2Zn Sr2Cd

Computed at

2025-04-07 07:42:42

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: agm097799747).

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 agm097799747
data_agm097799747
_cell_length_a     5.93145
_cell_length_b     5.93145
_cell_length_c     11.47915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.86009
_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
  Sr1 Sr 0.00000 0.00000 0.73454 1.00000
  Sr2 Sr 0.00000 0.00000 0.26546 1.00000
  Sr3 Sr 0.50000 0.00000 0.00000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  Sr5 Sr 0.00000 0.50000 0.00000 1.00000
  Sr6 Sr 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.70985 1.00000
  Cd2 Cd 0.50000 0.50000 0.29015 1.00000
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