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ScTi5Co6

Alexandria ALEX

Alex-ID: agm064597503 · Space group: Cmmm (#65)

Basic Information

Formula
ScTi5Co6
Alex-ID
agm064597503
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.28
ų
Cell a
6.7382
Å
Cell b
6.7382
Å
Cell c
5.9660
Å
α angle
89.95
°
β angle
90.05
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi5Co6
Sc
1.00 · 8.3%
Ti
5.00 · 41.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-92.9829
eV
Raw total energy
-92.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.5102
Total magnetisation
3.3864
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

ScTi2Co3 TiCo

Computed at

2024-12-23 13:40:22

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: agm064597503).

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 agm064597503
data_agm064597503
_cell_length_a     6.73821
_cell_length_b     6.73821
_cell_length_c     5.96595
_cell_angle_alpha  89.94715
_cell_angle_beta   90.05285
_cell_angle_gamma  143.19464
_cell_volume       162.28089
_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 0.66602 0.33398 0.49997 1.00000
  Ti2 Ti 0.33172 0.66828 0.00002 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.66828 0.33172 0.99998 1.00000
  Ti5 Ti 0.33398 0.66602 0.50003 1.00000
  Co1 Co 0.82775 0.17225 0.25478 1.00000
  Co2 Co 0.82768 0.17232 0.74519 1.00000
  Co3 Co 0.50007 0.49993 0.73813 1.00000
  Co4 Co 0.49993 0.50007 0.26187 1.00000
  Co5 Co 0.17232 0.82768 0.25481 1.00000
  Co6 Co 0.17225 0.82775 0.74522 1.00000
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