Navigation

HEAS Data Platform · Materials Science Database

Sc(TiB3)2

Alexandria ALEX

Alex-ID: agm002255802 · Space group: Immm (#71)

Basic Information

Formula
Sc(TiB3)2
Alex-ID
agm002255802
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
91.68
ų
Cell a
3.1642
Å
Cell b
5.6375
Å
Cell c
5.6375
Å
α angle
77.85
°
β angle
73.69
°
γ angle
73.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(TiB3)2
Sc
1.00 · 11.1%
B
6.00 · 66.7%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3904
eV/atom
Formation energy
-0.5945
eV/atom
Corrected total energy
-67.5368
eV
Raw total energy
-67.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_96_spg71

Decomposition

TiB2 ScB2

Computed at

2018-12-28 08:16:34

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: agm002255802).

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 agm002255802
data_agm002255802
_cell_length_a     3.16422
_cell_length_b     5.63749
_cell_length_c     5.63749
_cell_angle_alpha  77.84527
_cell_angle_beta   73.69011
_cell_angle_gamma  73.69011
_cell_volume       91.68050
_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 1.00000 1.00000 1.00000
  B1 B 0.69764 0.07027 0.53517 1.00000
  B2 B 0.30236 0.92973 0.46483 1.00000
  B3 B 0.30236 0.46483 0.92973 1.00000
  B4 B 0.50000 0.62926 0.37073 1.00000
  B5 B 0.50000 0.37073 0.62926 1.00000
  B6 B 0.69764 0.53517 0.07027 1.00000
  Ti1 Ti 0.83629 0.66381 0.66381 1.00000
  Ti2 Ti 0.16371 0.33619 0.33619 1.00000
Get direct link