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ScTi4Nb3

Alexandria ALEX

Alex-ID: agm048501720 · Space group: Amm2 (#38)

Basic Information

Formula
ScTi4Nb3
Alex-ID
agm048501720
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
145.19
ų
Cell a
5.7812
Å
Cell b
5.7812
Å
Cell c
4.5459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi4Nb3
Sc
1.00 · 12.5%
Ti
4.00 · 50.0%
Nb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-67.2698
eV
Raw total energy
-67.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.3546
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_349_spg44

Decomposition

TiNb7 Sc Ti

Computed at

2024-10-15 13:40:03.984749

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: agm048501720).

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 agm048501720
data_agm048501720
_cell_length_a     5.78124
_cell_length_b     5.78124
_cell_length_c     4.54589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.13803
_cell_volume       145.18985
_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 0.08795 0.08795 0.00000 1.00000
  Ti1 Ti 0.78512 0.78512 0.50000 1.00000
  Ti2 Ti 0.52076 0.52076 0.00000 1.00000
  Ti3 Ti 0.82994 0.30170 0.50000 1.00000
  Ti4 Ti 0.30170 0.82994 0.50000 1.00000
  Nb1 Nb 0.35753 0.35753 0.50000 1.00000
  Nb2 Nb 0.58025 0.02150 0.00000 1.00000
  Nb3 Nb 0.02150 0.58025 0.00000 1.00000
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