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ScTiCd

Alexandria ALEX

Alex-ID: agm005695032 · Space group: P4/nmm (#129)

Basic Information

Formula
ScTiCd
Alex-ID
agm005695032
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
123.65
ų
Cell a
3.1193
Å
Cell b
3.1193
Å
Cell c
12.7082
Å
α angle
90.00
°
β angle
89.92
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiCd
Sc
2.00 · 33.3%
Ti
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1388
eV/atom
Formation energy
-0.0542
eV/atom
Corrected total energy
-30.6254
eV
Raw total energy
-30.6254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
7.3300
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

Ti ScCd

Computed at

2023-06-19 12:24:35.043737

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: agm005695032).

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 agm005695032
data_agm005695032
_cell_length_a     3.11930
_cell_length_b     3.11928
_cell_length_c     12.70816
_cell_angle_alpha  89.99553
_cell_angle_beta   89.92366
_cell_angle_gamma  90.00925
_cell_volume       123.64979
_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 0.87315 0.29140 0.51963 1.00000
  Sc2 Sc 0.37181 0.79072 0.99264 1.00000
  Ti1 Ti 0.87246 0.29076 0.82958 1.00000
  Ti2 Ti 0.37284 0.79103 0.68268 1.00000
  Cd1 Cd 0.87178 0.29112 0.16928 1.00000
  Cd2 Cd 0.37253 0.79167 0.34309 1.00000
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