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Sc4Zn2CdPt

Alexandria ALEX

Alex-ID: agm004789660 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Zn2CdPt
Alex-ID
agm004789660
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.84
ų
Cell a
4.7892
Å
Cell b
4.7892
Å
Cell c
8.2710
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Zn2CdPt
Sc
4.00 · 50.0%
Zn
2.00 · 25.0%
Cd
1.00 · 12.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.5754
eV/atom
Corrected total energy
-39.4976
eV
Raw total energy
-39.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sc4Zn3Pt Sc5(Cd2Pt)2 Sc2Pt ScCd

Computed at

2022-07-19 23:38:26.257494

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: agm004789660).

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 agm004789660
data_agm004789660
_cell_length_a     4.78924
_cell_length_b     4.78924
_cell_length_c     8.27105
_cell_angle_alpha  73.17086
_cell_angle_beta   73.17086
_cell_angle_gamma  60.00000
_cell_volume       154.84244
_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 0.38221 0.38221 0.85336 1.00000
  Sc2 Sc 0.86960 0.86960 0.39119 1.00000
  Sc3 Sc 0.13040 0.13040 0.60881 1.00000
  Sc4 Sc 0.61779 0.61779 0.14664 1.00000
  Zn1 Zn 0.74365 0.74365 0.76904 1.00000
  Zn2 Zn 0.25635 0.25635 0.23096 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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