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Sc3(CdIn)2

Alexandria ALEX

Alex-ID: agm009851813 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc3(CdIn)2
Alex-ID
agm009851813
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
156.25
ų
Cell a
10.8522
Å
Cell b
10.8522
Å
Cell c
3.2081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(CdIn)2
Sc
3.00 · 42.9%
Cd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.3143
eV/atom
Corrected total energy
-28.5811
eV
Raw total energy
-28.5811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
4.8805
Total magnetisation
1.0148
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

Sc2CdIn ScCd3 ScIn

Computed at

2024-04-01 08:53:37

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: agm009851813).

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 agm009851813
data_agm009851813
_cell_length_a     10.85220
_cell_length_b     10.85220
_cell_length_c     3.20806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.57125
_cell_volume       156.24926
_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 0.14940 0.85060 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.85060 0.14940 0.00000 1.00000
  Cd1 Cd 0.28605 0.71395 0.50000 1.00000
  Cd2 Cd 0.71395 0.28605 0.50000 1.00000
  In1 In 0.42552 0.57448 0.50000 1.00000
  In2 In 0.57448 0.42552 0.50000 1.00000
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