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Sc2AlCd3

Alexandria ALEX

Alex-ID: agm017266026 · Space group: Pmm2 (#25)

Basic Information

Formula
Sc2AlCd3
Alex-ID
agm017266026
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
126.69
ų
Cell a
3.2161
Å
Cell b
4.7568
Å
Cell c
8.2814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AlCd3
Sc
2.00 · 33.3%
Al
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.2688
eV/atom
Corrected total energy
-20.7919
eV
Raw total energy
-20.7919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.1849
Total magnetisation
0.1608
μB

Additional Information

Prototype ID

AB2C3_45_spg187

Decomposition

ScAl2 ScCd3 ScCd

Computed at

2025-04-13 15:01:49

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: agm017266026).

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 agm017266026
data_agm017266026
_cell_length_a     3.21607
_cell_length_b     4.75680
_cell_length_c     8.28143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.69091
_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 0.00000 0.50000 0.00975 1.00000
  Sc2 Sc 0.00000 0.00000 0.49172 1.00000
  Al1 Al 0.50000 0.50000 0.33356 1.00000
  Cd1 Cd 0.50000 0.00000 0.83314 1.00000
  Cd2 Cd 0.50000 0.00000 0.17082 1.00000
  Cd3 Cd 0.50000 0.50000 0.66101 1.00000
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