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Sr2ZnCd2

Alexandria ALEX

Alex-ID: agm003403012 · Space group: C2/m (#12)

Basic Information

Formula
Sr2ZnCd2
Alex-ID
agm003403012
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.47
ų
Cell a
4.7186
Å
Cell b
6.3982
Å
Cell c
11.2137
Å
α angle
83.78
°
β angle
77.85
°
γ angle
68.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnCd2
Sr
4.00 · 40.0%
Zn
2.00 · 20.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-15.7722
eV
Raw total energy
-15.7722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.0758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

SrZn2 SrCd2 SrCd

Computed at

2022-02-12 04:10:53.621719

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: agm003403012).

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 agm003403012
data_agm003403012
_cell_length_a     4.71858
_cell_length_b     6.39822
_cell_length_c     11.21368
_cell_angle_alpha  83.77925
_cell_angle_beta   77.85457
_cell_angle_gamma  68.36199
_cell_volume       307.46984
_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 0.30367 0.27727 0.11540 1.00000
  Sr2 Sr 0.51505 0.30839 0.66151 1.00000
  Sr3 Sr 0.69633 0.72273 0.88460 1.00000
  Sr4 Sr 0.48495 0.69161 0.33849 1.00000
  Zn1 Zn 0.78068 0.09733 0.34132 1.00000
  Zn2 Zn 0.21932 0.90267 0.65868 1.00000
  Cd1 Cd 0.98667 0.14302 0.88363 1.00000
  Cd2 Cd 0.15002 0.26298 0.43697 1.00000
  Cd3 Cd 0.01333 0.85698 0.11637 1.00000
  Cd4 Cd 0.84998 0.73702 0.56303 1.00000
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