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Sc3(Cd2In)2

Alexandria ALEX

Alex-ID: agm005603014 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(Cd2In)2
Alex-ID
agm005603014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.76
ų
Cell a
4.8501
Å
Cell b
5.8608
Å
Cell c
9.0583
Å
α angle
117.61
°
β angle
90.00
°
γ angle
114.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Cd2In)2
Sc
3.00 · 33.3%
Cd
4.00 · 44.4%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-30.6358
eV
Raw total energy
-30.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6703
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Sc2(CdIn)3 ScCd3 ScIn

Computed at

2023-06-28 04:41:05.143106

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: agm005603014).

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 agm005603014
data_agm005603014
_cell_length_a     4.85012
_cell_length_b     5.86083
_cell_length_c     9.05829
_cell_angle_alpha  117.61320
_cell_angle_beta   90.00000
_cell_angle_gamma  114.44213
_cell_volume       201.75669
_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 0.66659 0.33318 0.66844 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33341 0.66682 0.33156 1.00000
  Cd1 Cd 0.71350 0.42700 0.04311 1.00000
  Cd2 Cd 0.28650 0.57300 0.95689 1.00000
  Cd3 Cd 0.93327 0.86654 0.59787 1.00000
  Cd4 Cd 0.06673 0.13346 0.40213 1.00000
  In1 In 0.60816 0.21632 0.27316 1.00000
  In2 In 0.39184 0.78368 0.72684 1.00000
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