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Sc2Tc

Alexandria ALEX

Alex-ID: agm003201728 · Space group: I4/mcm (#140)

Basic Information

Formula
Sc2Tc
Alex-ID
agm003201728
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
122.37
ų
Cell a
5.6359
Å
Cell b
5.4456
Å
Cell c
5.4456
Å
α angle
105.53
°
β angle
121.16
°
γ angle
58.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tc
Sc
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.1580
eV/atom
Corrected total energy
-47.0062
eV
Raw total energy
-47.0062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Sc3Tc ScTc2

Computed at

2021-12-03 04:56:10.710099

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: agm003201728).

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 agm003201728
data_agm003201728
_cell_length_a     5.63585
_cell_length_b     5.44556
_cell_length_c     5.44556
_cell_angle_alpha  105.53202
_cell_angle_beta   121.16282
_cell_angle_gamma  58.83715
_cell_volume       122.37353
_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 0.17285 0.15430 0.50000 1.00000
  Sc2 Sc 0.32715 0.50000 0.15430 1.00000
  Sc3 Sc 0.67285 0.50000 0.84570 1.00000
  Sc4 Sc 0.82715 0.84570 0.50000 1.00000
  Tc1 Tc 0.25000 0.00000 0.00000 1.00000
  Tc2 Tc 0.75000 0.00000 0.00000 1.00000
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