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Sc(Ti4Nb)2

Alexandria ALEX

Alex-ID: agm046861426 · Space group: C2/m (#12)

Basic Information

Formula
Sc(Ti4Nb)2
Alex-ID
agm046861426
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.73
ų
Cell a
7.2074
Å
Cell b
7.2074
Å
Cell c
7.3096
Å
α angle
59.73
°
β angle
59.73
°
γ angle
38.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(Ti4Nb)2
Sc
1.00 · 9.1%
Ti
8.00 · 72.7%
Nb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
0.0715
eV/atom
Corrected total energy
-88.8436
eV
Raw total energy
-88.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_143_spg2

Decomposition

TiNb7 Sc Ti

Computed at

2024-10-15 14:18:42.526672

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: agm046861426).

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 agm046861426
data_agm046861426
_cell_length_a     7.20739
_cell_length_b     7.20739
_cell_length_c     7.30960
_cell_angle_alpha  59.73207
_cell_angle_beta   59.73207
_cell_angle_gamma  38.22735
_cell_volume       198.73367
_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 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.15575 0.15575 0.88473 1.00000
  Ti2 Ti 0.04254 0.04254 0.64441 1.00000
  Ti3 Ti 0.69765 0.69765 0.55554 1.00000
  Ti4 Ti 0.60253 0.60253 0.28862 1.00000
  Ti5 Ti 0.39747 0.39747 0.71138 1.00000
  Ti6 Ti 0.30235 0.30235 0.44446 1.00000
  Ti7 Ti 0.95746 0.95746 0.35559 1.00000
  Ti8 Ti 0.84425 0.84425 0.11527 1.00000
  Nb1 Nb 0.79218 0.79218 0.80937 1.00000
  Nb2 Nb 0.20782 0.20782 0.19063 1.00000
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