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Sc7Tc

Alexandria ALEX

Alex-ID: agm005490210 · Space group: Fm-3m (#225)

Basic Information

Formula
Sc7Tc
Alex-ID
agm005490210
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
175.06
ų
Cell a
6.2792
Å
Cell b
6.2792
Å
Cell c
6.2792
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc7Tc
Sc
7.00 · 87.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-54.0785
eV
Raw total energy
-54.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4867
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Sc3Tc Sc

Computed at

2023-03-19 03:50:30.056715

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: agm005490210).

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 agm005490210
data_agm005490210
_cell_length_a     6.27920
_cell_length_b     6.27920
_cell_length_c     6.27920
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       175.06411
_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 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.00000 0.50000 0.00000 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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