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ScTi2Co9

Alexandria ALEX

Alex-ID: agm005935233 · Space group: R-3m (#166)

Basic Information

Formula
ScTi2Co9
Alex-ID
agm005935233
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.38
ų
Cell a
4.7379
Å
Cell b
4.7379
Å
Cell c
8.2536
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi2Co9
Sc
1.00 · 8.3%
Ti
2.00 · 16.7%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-88.8026
eV
Raw total energy
-88.8026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
16.0355
Total magnetisation
9.3317
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

TiCo3 ScCo2 Co

Computed at

2023-07-24 14:03:08.432462

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: agm005935233).

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 agm005935233
data_agm005935233
_cell_length_a     4.73786
_cell_length_b     4.73786
_cell_length_c     8.25357
_cell_angle_alpha  73.32046
_cell_angle_beta   73.32046
_cell_angle_gamma  60.00000
_cell_volume       151.38068
_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 0.85971 0.85971 0.42087 1.00000
  Ti2 Ti 0.14029 0.14029 0.57913 1.00000
  Co1 Co 0.66428 0.66428 0.00715 1.00000
  Co2 Co 0.33572 0.33572 0.99285 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.41103 0.41103 0.25644 1.00000
  Co5 Co 0.92150 0.41103 0.25644 1.00000
  Co6 Co 0.41103 0.92150 0.25644 1.00000
  Co7 Co 0.58897 0.58897 0.74356 1.00000
  Co8 Co 0.58897 0.07850 0.74356 1.00000
  Co9 Co 0.07850 0.58897 0.74356 1.00000
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