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Sc3(CdIn2)2

Alexandria ALEX

Alex-ID: agm005603022 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(CdIn2)2
Alex-ID
agm005603022
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.46
ų
Cell a
4.8861
Å
Cell b
5.8959
Å
Cell c
9.0782
Å
α angle
117.77
°
β angle
90.00
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(CdIn2)2
Sc
3.00 · 33.3%
Cd
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.2711
eV/atom
Corrected total energy
-34.3599
eV
Raw total energy
-34.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

Sc2(CdIn)3 ScCdIn2 ScIn

Computed at

2023-06-28 04:38:07.242874

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: agm005603022).

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 agm005603022
data_agm005603022
_cell_length_a     4.88614
_cell_length_b     5.89586
_cell_length_c     9.07816
_cell_angle_alpha  117.76919
_cell_angle_beta   90.00015
_cell_angle_gamma  114.47945
_cell_volume       204.46172
_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 0.66536 0.33072 0.66748 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33464 0.66928 0.33252 1.00000
  Cd1 Cd 0.61305 0.22611 0.28191 1.00000
  Cd2 Cd 0.38695 0.77389 0.71809 1.00000
  In1 In 0.72008 0.44017 0.05826 1.00000
  In2 In 0.27992 0.55983 0.94174 1.00000
  In3 In 0.94614 0.89229 0.61523 1.00000
  In4 In 0.05386 0.10771 0.38477 1.00000
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