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Sc3Si4Tc7

Alexandria ALEX

Alex-ID: agm010010700 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Si4Tc7
Alex-ID
agm010010700
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.06
ų
Cell a
7.7716
Å
Cell b
7.7716
Å
Cell c
8.4309
Å
α angle
56.13
°
β angle
56.13
°
γ angle
32.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si4Tc7
Sc
3.00 · 21.4%
Si
4.00 · 28.6%
Tc
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-120.4909
eV
Raw total energy
-120.4909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0860
eV
DOS at Fermi level
7.7746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

ScSiTc Sc5Tc24 Sc2Si4Tc3

Computed at

2024-04-19 20:36:38.620296

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: agm010010700).

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 agm010010700
data_agm010010700
_cell_length_a     7.77157
_cell_length_b     7.77157
_cell_length_c     8.43086
_cell_angle_alpha  56.13095
_cell_angle_beta   56.13095
_cell_angle_gamma  32.20583
_cell_volume       221.06401
_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 0.71648 0.71648 0.79440 1.00000
  Sc2 Sc 0.28352 0.28352 0.20560 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.35211 0.35211 0.77790 1.00000
  Si2 Si 0.64789 0.64789 0.22210 1.00000
  Si3 Si 0.12737 0.12737 0.64707 1.00000
  Si4 Si 0.87263 0.87263 0.35293 1.00000
  Tc1 Tc 0.67773 0.67773 0.48381 1.00000
  Tc2 Tc 0.49663 0.49663 0.18459 1.00000
  Tc3 Tc 0.15451 0.15451 0.05530 1.00000
  Tc4 Tc 0.32227 0.32227 0.51619 1.00000
  Tc5 Tc 0.84549 0.84549 0.94470 1.00000
  Tc6 Tc 0.00000 0.00000 0.00000 1.00000
  Tc7 Tc 0.50337 0.50337 0.81541 1.00000
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