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Sc2CdC2

Alexandria ALEX

Alex-ID: agm002964313 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2CdC2
Alex-ID
agm002964313
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
136.16
ų
Cell a
6.5903
Å
Cell b
6.5903
Å
Cell c
3.1349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CdC2
Sc
4.00 · 40.0%
C
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5721
eV/atom
Formation energy
0.1952
eV/atom
Corrected total energy
-62.1167
eV
Raw total energy
-62.1167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc2Cd2C Sc3C4 Cd

Computed at

2016-12-03 02:00:02

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: agm002964313).

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 agm002964313
data_agm002964313
_cell_length_a     6.59029
_cell_length_b     6.59029
_cell_length_c     3.13491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.15515
_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 0.14819 0.64819 0.50000 1.00000
  Sc2 Sc 0.64819 0.85181 0.50000 1.00000
  Sc3 Sc 0.85181 0.35181 0.50000 1.00000
  Sc4 Sc 0.35181 0.14819 0.50000 1.00000
  C1 C 0.33216 0.83216 0.00000 1.00000
  C2 C 0.83216 0.66784 0.00000 1.00000
  C3 C 0.66784 0.16784 0.00000 1.00000
  C4 C 0.16784 0.33216 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
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