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ScTi4Tc5

Alexandria ALEX

Alex-ID: agm006111008 · Space group: P4/mmm (#123)

Basic Information

Formula
ScTi4Tc5
Alex-ID
agm006111008
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
153.79
ų
Cell a
3.1242
Å
Cell b
3.1242
Å
Cell c
15.7566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTi4Tc5
Sc
1.00 · 10.0%
Ti
4.00 · 40.0%
Tc
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.3973
eV/atom
Corrected total energy
-93.7144
eV
Raw total energy
-93.7143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sc3Tc TiTc ScTc2

Computed at

2023-10-18 02:00:48

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: agm006111008).

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 agm006111008
data_agm006111008
_cell_length_a     3.12419
_cell_length_b     3.12419
_cell_length_c     15.75662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.79332
_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 0.00000 0.00000 0.20529 1.00000
  Ti2 Ti 0.00000 0.00000 0.40224 1.00000
  Ti3 Ti 0.00000 0.00000 0.59776 1.00000
  Ti4 Ti 0.00000 0.00000 0.79471 1.00000
  Tc1 Tc 0.50000 0.50000 0.11103 1.00000
  Tc2 Tc 0.50000 0.50000 0.30435 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.50000 0.50000 0.69565 1.00000
  Tc5 Tc 0.50000 0.50000 0.88897 1.00000
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