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SrZnCd

Alexandria ALEX

Alex-ID: agm003607397 · Space group: C2/m (#12)

Basic Information

Formula
SrZnCd
Alex-ID
agm003607397
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.74
ų
Cell a
4.4180
Å
Cell b
5.8073
Å
Cell c
8.0357
Å
α angle
59.21
°
β angle
73.94
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnCd
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-9.2343
eV
Raw total energy
-9.2343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
3.1265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

SrZn2 SrCd2

Computed at

2022-03-10 07:36:31.876966

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: agm003607397).

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 agm003607397
data_agm003607397
_cell_length_a     4.41796
_cell_length_b     5.80734
_cell_length_c     8.03567
_cell_angle_alpha  59.20927
_cell_angle_beta   73.93775
_cell_angle_gamma  89.89379
_cell_volume       167.73579
_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 0.09591 0.39737 0.08000 1.00000
  Sr2 Sr 0.32338 0.23073 0.62869 1.00000
  Zn1 Zn 0.98814 0.73994 0.29886 1.00000
  Zn2 Zn 0.43132 0.88855 0.40949 1.00000
  Cd1 Cd 0.62311 0.91560 0.02868 1.00000
  Cd2 Cd 0.79609 0.71218 0.67998 1.00000
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