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ScTc3

Alexandria ALEX

Alex-ID: agm005489531 · Space group: Cmcm (#63)

Basic Information

Formula
ScTc3
Alex-ID
agm005489531
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
124.60
ų
Cell a
5.4609
Å
Cell b
5.4609
Å
Cell c
4.4278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTc3
Sc
2.00 · 25.0%
Tc
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1745
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-75.3956
eV
Raw total energy
-75.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.3923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1764_spg12

Decomposition

Sc5Tc24 ScTc2

Computed at

2023-03-19 03:57:08.528052

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: agm005489531).

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 agm005489531
data_agm005489531
_cell_length_a     5.46088
_cell_length_b     5.46088
_cell_length_c     4.42780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.32244
_cell_volume       124.60466
_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 0.62397 0.37603 0.25000 1.00000
  Sc2 Sc 0.37603 0.62397 0.75000 1.00000
  Tc1 Tc 0.36895 0.11508 0.75000 1.00000
  Tc2 Tc 0.87364 0.12636 0.75000 1.00000
  Tc3 Tc 0.11508 0.36895 0.25000 1.00000
  Tc4 Tc 0.88492 0.63105 0.75000 1.00000
  Tc5 Tc 0.12636 0.87364 0.25000 1.00000
  Tc6 Tc 0.63105 0.88492 0.25000 1.00000
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