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Sc6ZnCd5

Alexandria ALEX

Alex-ID: agm013786594 · Space group: Immm (#71)

Basic Information

Formula
Sc6ZnCd5
Alex-ID
agm013786594
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.99
ų
Cell a
8.5724
Å
Cell b
8.5724
Å
Cell c
8.5724
Å
α angle
146.48
°
β angle
131.27
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6ZnCd5
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Cd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.2952
eV/atom
Corrected total energy
-47.4279
eV
Raw total energy
-47.4279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.9601
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sc3Zn2Cd ScCd

Computed at

2024-12-23 13:25:42

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: agm013786594).

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 agm013786594
data_agm013786594
_cell_length_a     8.57241
_cell_length_b     8.57241
_cell_length_c     8.57241
_cell_angle_alpha  146.48257
_cell_angle_beta   131.27357
_cell_angle_gamma  60.43748
_cell_volume       258.99464
_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
  Sc1 Sc 0.91945 0.16219 0.75726 1.00000
  Sc2 Sc 0.40492 0.16219 0.24274 1.00000
  Sc3 Sc 0.76398 0.50000 0.26398 1.00000
  Sc4 Sc 0.23602 0.50000 0.73602 1.00000
  Sc5 Sc 0.59508 0.83781 0.75726 1.00000
  Sc6 Sc 0.08055 0.83781 0.24274 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.82784 0.32784 0.50000 1.00000
  Cd2 Cd 0.66556 0.66556 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Cd4 Cd 0.33444 0.33444 0.00000 1.00000
  Cd5 Cd 0.17216 0.67216 0.50000 1.00000
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