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Sr2ZnCd6Ga

Alexandria ALEX

Alex-ID: agm004938522 · Space group: C2/m (#12)

Basic Information

Formula
Sr2ZnCd6Ga
Alex-ID
agm004938522
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.35
ų
Cell a
7.4069
Å
Cell b
7.4058
Å
Cell c
7.3794
Å
α angle
59.68
°
β angle
59.68
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ZnCd6Ga
Sr
2.00 · 20.0%
Zn
1.00 · 10.0%
Cd
6.00 · 60.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-13.9384
eV
Raw total energy
-13.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_930_spg71

Decomposition

SrZn11 Sr2Cd17 Sr2Zn3Ga5 Sr3Cd11

Computed at

2023-01-16 02:04:40.173998

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: agm004938522).

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 agm004938522
data_agm004938522
_cell_length_a     7.40690
_cell_length_b     7.40580
_cell_length_c     7.37939
_cell_angle_alpha  59.68088
_cell_angle_beta   59.67507
_cell_angle_gamma  90.02644
_cell_volume       283.35197
_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 0.29882 0.70128 0.50002 1.00000
  Sr2 Sr 0.70118 0.29872 0.49998 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.25283 0.74704 0.00015 1.00000
  Cd2 Cd 0.78534 0.78539 0.92482 1.00000
  Cd3 Cd 0.19547 0.19561 0.49628 1.00000
  Cd4 Cd 0.74717 0.25296 0.99985 1.00000
  Cd5 Cd 0.21466 0.21461 0.07518 1.00000
  Cd6 Cd 0.80453 0.80439 0.50372 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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