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Sc3(AlCd2)2

Alexandria ALEX

Alex-ID: agm005603030 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(AlCd2)2
Alex-ID
agm005603030
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.02
ų
Cell a
4.7108
Å
Cell b
5.7435
Å
Cell c
8.7837
Å
α angle
116.98
°
β angle
90.00
°
γ angle
114.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(AlCd2)2
Sc
3.00 · 33.3%
Al
2.00 · 22.2%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.2840
eV/atom
Corrected total energy
-32.7364
eV
Raw total energy
-32.7364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2060
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

ScAl2 ScCd3 ScCd

Computed at

2023-06-26 16:49:40.940242

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: agm005603030).

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 agm005603030
data_agm005603030
_cell_length_a     4.71080
_cell_length_b     5.74352
_cell_length_c     8.78368
_cell_angle_alpha  116.98494
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21097
_cell_volume       188.02280
_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 0.66620 0.33240 0.66771 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33380 0.66760 0.33229 1.00000
  Al1 Al 0.60768 0.21536 0.27579 1.00000
  Al2 Al 0.39232 0.78464 0.72421 1.00000
  Cd1 Cd 0.70316 0.40633 0.04184 1.00000
  Cd2 Cd 0.29684 0.59367 0.95816 1.00000
  Cd3 Cd 0.92757 0.85515 0.59836 1.00000
  Cd4 Cd 0.07243 0.14485 0.40164 1.00000
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