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Sr6ZnCd2

Alexandria ALEX

Alex-ID: agm005643515 · Space group: Fmmm (#69)

Basic Information

Formula
Sr6ZnCd2
Alex-ID
agm005643515
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
354.86
ų
Cell a
5.7639
Å
Cell b
7.7105
Å
Cell c
9.0783
Å
α angle
83.17
°
β angle
71.49
°
γ angle
68.05
°

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
0.0027
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-15.0085
eV
Raw total energy
-15.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.9804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Sr2Zn Sr2Cd

Computed at

2023-07-10 20:12:52.356297

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: agm005643515).

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 agm005643515
data_agm005643515
_cell_length_a     5.76392
_cell_length_b     7.71050
_cell_length_c     9.07830
_cell_angle_alpha  83.17269
_cell_angle_beta   71.49088
_cell_angle_gamma  68.05164
_cell_volume       354.86419
_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 0.97299 0.22641 0.82761 1.00000
  Sr2 Sr 0.30051 0.22651 0.17247 1.00000
  Sr3 Sr 0.69949 0.77349 0.82753 1.00000
  Sr4 Sr 0.36653 0.76712 0.49983 1.00000
  Sr5 Sr 0.63347 0.23288 0.50017 1.00000
  Sr6 Sr 0.02701 0.77359 0.17239 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.33064 0.50013 0.83860 1.00000
  Cd2 Cd 0.66936 0.49987 0.16140 1.00000
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