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Sc6Al2Cd3Ir

Alexandria ALEX

Alex-ID: agm044509077 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Al2Cd3Ir
Alex-ID
agm044509077
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.08
ų
Cell a
7.4995
Å
Cell b
7.4995
Å
Cell c
8.5917
Å
α angle
58.48
°
β angle
58.48
°
γ angle
37.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Al2Cd3Ir
Sc
6.00 · 50.0%
Al
2.00 · 16.7%
Cd
3.00 · 25.0%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.4721
eV/atom
Corrected total energy
-62.7775
eV
Raw total energy
-62.7775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sc3Al2Cd Sc2Al3Ir Sc11Ir4 ScCd

Computed at

2024-08-05 07:14:23.287048

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: agm044509077).

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 agm044509077
data_agm044509077
_cell_length_a     7.49947
_cell_length_b     7.49947
_cell_length_c     8.59165
_cell_angle_alpha  58.47893
_cell_angle_beta   58.47893
_cell_angle_gamma  37.08734
_cell_volume       243.08328
_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 0.57505 0.57505 0.77336 1.00000
  Sc2 Sc 0.76303 0.76303 0.23393 1.00000
  Sc3 Sc 0.42495 0.42495 0.22664 1.00000
  Sc4 Sc 0.91884 0.91884 0.76791 1.00000
  Sc5 Sc 0.23697 0.23697 0.76607 1.00000
  Sc6 Sc 0.08116 0.08116 0.23209 1.00000
  Al1 Al 0.67203 0.67203 0.00014 1.00000
  Al2 Al 0.32797 0.32797 0.99986 1.00000
  Cd1 Cd 0.83235 0.83235 0.50895 1.00000
  Cd2 Cd 0.16765 0.16765 0.49105 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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