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Sc2Tc

Alexandria ALEX

Alex-ID: agm003201727 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Tc
Alex-ID
agm003201727
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.83
ų
Cell a
3.2574
Å
Cell b
5.6818
Å
Cell c
7.3752
Å
α angle
67.44
°
β angle
90.00
°
γ angle
73.34
°

Composition

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

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.1723
eV/atom
Corrected total energy
-47.0919
eV
Raw total energy
-47.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
5.2616
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Sc3Tc ScTc2

Computed at

2021-12-03 04:58:03.845999

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: agm003201727).

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 agm003201727
data_agm003201727
_cell_length_a     3.25742
_cell_length_b     5.68178
_cell_length_c     7.37517
_cell_angle_alpha  67.43858
_cell_angle_beta   90.00000
_cell_angle_gamma  73.34218
_cell_volume       119.82603
_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 0.96954 0.06092 0.98604 1.00000
  Sc2 Sc 0.65418 0.69163 0.82992 1.00000
  Sc3 Sc 0.29026 0.41948 0.55897 1.00000
  Sc4 Sc 0.97491 0.05019 0.40285 1.00000
  Tc1 Tc 0.64624 0.70752 0.25876 1.00000
  Tc2 Tc 0.29820 0.40359 0.13013 1.00000
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