Navigation

HEAS Data Platform · Materials Science Database

Sc2SiTc

Alexandria ALEX

Alex-ID: agm005708489 · Space group: C2/c (#15)

Basic Information

Formula
Sc2SiTc
Alex-ID
agm005708489
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
165.97
ų
Cell a
4.7530
Å
Cell b
5.2794
Å
Cell c
7.8239
Å
α angle
76.57
°
β angle
72.32
°
γ angle
63.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SiTc
Sc
4.00 · 50.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3660
eV/atom
Formation energy
-0.2489
eV/atom
Corrected total energy
-58.8952
eV
Raw total energy
-58.8952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7598_spg15

Decomposition

Sc5Si3 ScSiTc ScTc2

Computed at

2023-07-13 13:04:05.068864

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: agm005708489).

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 agm005708489
data_agm005708489
_cell_length_a     4.75297
_cell_length_b     5.27943
_cell_length_c     7.82387
_cell_angle_alpha  76.57360
_cell_angle_beta   72.31715
_cell_angle_gamma  63.24729
_cell_volume       165.97126
_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 0.15539 0.22746 0.40680 1.00000
  Sc2 Sc 0.84461 0.77254 0.59320 1.00000
  Sc3 Sc 0.21035 0.72746 0.90680 1.00000
  Sc4 Sc 0.78965 0.27254 0.09320 1.00000
  Si1 Si 0.67982 0.75000 0.25000 1.00000
  Si2 Si 0.32018 0.25000 0.75000 1.00000
  Tc1 Tc 0.82072 0.25000 0.75000 1.00000
  Tc2 Tc 0.17928 0.75000 0.25000 1.00000
Get direct link