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Sc4AlCd3

Alexandria ALEX

Alex-ID: agm035983702 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4AlCd3
Alex-ID
agm035983702
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.77
ų
Cell a
8.5836
Å
Cell b
8.5836
Å
Cell c
8.5836
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4AlCd3
Sc
4.00 · 50.0%
Al
1.00 · 12.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-34.4232
eV
Raw total energy
-34.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3183
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Sc3Al2Cd ScCd

Computed at

2025-01-22 05:27:07

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: agm035983702).

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 agm035983702
data_agm035983702
_cell_length_a     8.58363
_cell_length_b     8.58363
_cell_length_c     8.58363
_cell_angle_alpha  33.51939
_cell_angle_beta   33.51939
_cell_angle_gamma  33.51939
_cell_volume       171.77178
_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 0.62262 0.62262 0.62262 1.00000
  Sc2 Sc 0.12715 0.12715 0.12715 1.00000
  Sc3 Sc 0.87285 0.87285 0.87285 1.00000
  Sc4 Sc 0.37738 0.37738 0.37738 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.25121 0.25121 0.25121 1.00000
  Cd3 Cd 0.74879 0.74879 0.74879 1.00000
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