Navigation

HEAS Data Platform · Materials Science Database

Sc13Cd3

Alexandria ALEX

Alex-ID: agm007806876 · Space group: Amm2 (#38)

Basic Information

Formula
Sc13Cd3
Alex-ID
agm007806876
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
378.69
ų
Cell a
7.6210
Å
Cell b
7.6210
Å
Cell c
6.5354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc13Cd3
Sc
13.00 · 81.3%
Cd
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-86.0580
eV
Raw total energy
-86.0580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.9474
Total magnetisation
0.7468
μB

Additional Information

Prototype ID

A3B13_31_spg38

Decomposition

Sc2Cd Sc

Computed at

2024-03-07 18:21:40.903975

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: agm007806876).

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 agm007806876
data_agm007806876
_cell_length_a     7.62101
_cell_length_b     7.62101
_cell_length_c     6.53539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.90467
_cell_volume       378.69254
_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 0.54002 0.94875 0.75201 1.00000
  Sc2 Sc 0.12440 0.87560 0.75219 1.00000
  Sc3 Sc 0.05125 0.45998 0.75201 1.00000
  Sc4 Sc 0.78488 0.70378 0.00000 1.00000
  Sc5 Sc 0.29622 0.21512 0.00000 1.00000
  Sc6 Sc 0.87319 0.12681 0.00000 1.00000
  Sc7 Sc 0.54002 0.94875 0.24799 1.00000
  Sc8 Sc 0.12440 0.87560 0.24781 1.00000
  Sc9 Sc 0.05125 0.45998 0.24799 1.00000
  Sc10 Sc 0.39091 0.60909 0.50000 1.00000
  Sc11 Sc 0.80813 0.71201 0.50000 1.00000
  Sc12 Sc 0.28799 0.19187 0.50000 1.00000
  Sc13 Sc 0.86957 0.13043 0.50000 1.00000
  Cd1 Cd 0.63162 0.36838 0.74765 1.00000
  Cd2 Cd 0.37258 0.62742 0.00000 1.00000
  Cd3 Cd 0.63162 0.36838 0.25235 1.00000
Get direct link