Navigation

HEAS Data Platform · Materials Science Database

Sc8Cd6C

Alexandria ALEX

Alex-ID: agm072141455 · Space group: P-1 (#2)

Basic Information

Formula
Sc8Cd6C
Alex-ID
agm072141455
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.62
ų
Cell a
5.9716
Å
Cell b
7.5792
Å
Cell c
8.2835
Å
α angle
66.20
°
β angle
73.38
°
γ angle
76.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Cd6C
Sc
8.00 · 53.3%
Cd
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-69.3440
eV
Raw total energy
-69.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
14.7690
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_268_spg2

Decomposition

Sc3CdC ScCd

Computed at

2024-10-05 14:47:35.661130

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: agm072141455).

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 agm072141455
data_agm072141455
_cell_length_a     5.97158
_cell_length_b     7.57916
_cell_length_c     8.28347
_cell_angle_alpha  66.20037
_cell_angle_beta   73.37785
_cell_angle_gamma  76.41017
_cell_volume       325.62172
_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 0.70855 0.67397 0.65546 1.00000
  Sc2 Sc 0.29145 0.32603 0.34454 1.00000
  Sc3 Sc 0.05015 0.72562 0.93726 1.00000
  Sc4 Sc 0.63574 0.94919 0.18022 1.00000
  Sc5 Sc 0.87509 0.18530 0.74026 1.00000
  Sc6 Sc 0.94985 0.27438 0.06274 1.00000
  Sc7 Sc 0.36426 0.05081 0.81978 1.00000
  Sc8 Sc 0.12491 0.81470 0.25974 1.00000
  Cd1 Cd 0.75796 0.50561 0.35834 1.00000
  Cd2 Cd 0.44790 0.34750 0.96080 1.00000
  Cd3 Cd 0.23794 0.91622 0.54492 1.00000
  Cd4 Cd 0.24204 0.49439 0.64166 1.00000
  Cd5 Cd 0.55210 0.65250 0.03920 1.00000
  Cd6 Cd 0.76206 0.08378 0.45508 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link