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Sr(ZnCd2)4

Alexandria ALEX

Alex-ID: agm003671869 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(ZnCd2)4
Alex-ID
agm003671869
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.25
ų
Cell a
5.6559
Å
Cell b
7.5158
Å
Cell c
7.5158
Å
α angle
81.86
°
β angle
67.90
°
γ angle
67.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ZnCd2)4
Sr
1.00 · 7.7%
Zn
4.00 · 30.8%
Cd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-15.4756
eV
Raw total energy
-15.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
3.7670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

SrZn13 SrCd11 Cd

Computed at

2022-04-21 08:47:32.360459

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: agm003671869).

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 agm003671869
data_agm003671869
_cell_length_a     5.65593
_cell_length_b     7.51575
_cell_length_c     7.51575
_cell_angle_alpha  81.86069
_cell_angle_beta   67.89707
_cell_angle_gamma  67.89707
_cell_volume       274.25128
_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 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.34893 0.65107 1.00000
  Cd2 Cd 0.00000 0.65107 0.34893 1.00000
  Cd3 Cd 0.34893 0.65107 0.65107 1.00000
  Cd4 Cd 0.65107 0.34893 0.34893 1.00000
  Cd5 Cd 0.50000 0.78116 0.21884 1.00000
  Cd6 Cd 0.50000 0.21884 0.78116 1.00000
  Cd7 Cd 0.28116 0.21884 0.21884 1.00000
  Cd8 Cd 0.71884 0.78116 0.78116 1.00000
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