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Sc(TiCu3)2

Alexandria ALEX

Alex-ID: agm005772760 · Space group: R-3m (#166)

Basic Information

Formula
Sc(TiCu3)2
Alex-ID
agm005772760
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.60
ų
Cell a
5.0396
Å
Cell b
5.0397
Å
Cell c
5.0397
Å
α angle
94.75
°
β angle
94.75
°
γ angle
94.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(TiCu3)2
Sc
1.00 · 11.1%
Ti
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-47.6401
eV
Raw total energy
-47.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.9322
Total magnetisation
0.9468
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Ti3Cu4 Sc2Cu7 TiCu

Computed at

2023-07-09 12:20:34.640713

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: agm005772760).

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 agm005772760
data_agm005772760
_cell_length_a     5.03964
_cell_length_b     5.03968
_cell_length_c     5.03969
_cell_angle_alpha  94.75427
_cell_angle_beta   94.74989
_cell_angle_gamma  94.74991
_cell_volume       126.60127
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.65510 0.65510 0.65510 1.00000
  Ti2 Ti 0.34490 0.34490 0.34490 1.00000
  Cu1 Cu 0.16702 0.50000 0.83297 1.00000
  Cu2 Cu 0.83298 0.16703 0.50000 1.00000
  Cu3 Cu 0.83298 0.50000 0.16703 1.00000
  Cu4 Cu 0.50000 0.16702 0.83298 1.00000
  Cu5 Cu 0.16702 0.83297 0.50000 1.00000
  Cu6 Cu 0.50000 0.83298 0.16702 1.00000
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