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Sc6Cd2HC

Alexandria ALEX

Alex-ID: agm007193887 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Sc6Cd2HC
Alex-ID
agm007193887
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
188.20
ų
Cell a
6.4325
Å
Cell b
6.4325
Å
Cell c
6.4325
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Cd2HC
Sc
6.00 · 60.0%
Cd
2.00 · 20.0%
H
1.00 · 10.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.4102
eV/atom
Corrected total energy
-56.4021
eV
Raw total energy
-56.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8705
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

Sc2CdH2 Sc6Cd2C Sc3CdC ScH2

Computed at

2024-05-14 01:32:23.764911

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: agm007193887).

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 agm007193887
data_agm007193887
_cell_length_a     6.43250
_cell_length_b     6.43250
_cell_length_c     6.43250
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       188.20188
_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 0.24348 0.24348 0.75652 1.00000
  Sc2 Sc 0.24348 0.75652 0.75652 1.00000
  Sc3 Sc 0.24348 0.75652 0.24348 1.00000
  Sc4 Sc 0.75652 0.24348 0.75652 1.00000
  Sc5 Sc 0.75652 0.24348 0.24348 1.00000
  Sc6 Sc 0.75652 0.75652 0.24348 1.00000
  Cd1 Cd 0.25000 0.25000 0.25000 1.00000
  Cd2 Cd 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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