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ScV4Si3

Alexandria ALEX

Alex-ID: agm005232652 · Space group: Amm2 (#38)

Basic Information

Formula
ScV4Si3
Alex-ID
agm005232652
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.46
ų
Cell a
7.2336
Å
Cell b
7.2336
Å
Cell c
4.9260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScV4Si3
Sc
2.00 · 12.5%
V
8.00 · 50.0%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-127.1345
eV
Raw total energy
-127.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3046
Total magnetisation
1.1273
μB

Additional Information

Prototype ID

AB3C4_91_spg162

Decomposition

V3Si Sc2V3Si4 V5Si3

Computed at

2023-05-07 10:42:47.308450

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: agm005232652).

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 agm005232652
data_agm005232652
_cell_length_a     7.23360
_cell_length_b     7.23360
_cell_length_c     4.92595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.05472
_cell_volume       227.46443
_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 0.99832 0.22978 0.00000 1.00000
  Sc2 Sc 0.22978 0.99832 0.00000 1.00000
  V1 V 0.33225 0.66856 0.24979 1.00000
  V2 V 0.66856 0.33225 0.24979 1.00000
  V3 V 0.66856 0.33225 0.75021 1.00000
  V4 V 0.33225 0.66856 0.75021 1.00000
  V5 V 0.73907 0.73907 0.00000 1.00000
  V6 V 0.99614 0.75614 0.50000 1.00000
  V7 V 0.75614 0.99614 0.50000 1.00000
  V8 V 0.27199 0.27199 0.50000 1.00000
  Si1 Si 0.99345 0.59815 0.00000 1.00000
  Si2 Si 0.59815 0.99345 0.00000 1.00000
  Si3 Si 0.40752 0.40752 0.00000 1.00000
  Si4 Si 0.00181 0.39903 0.50000 1.00000
  Si5 Si 0.39903 0.00181 0.50000 1.00000
  Si6 Si 0.60869 0.60869 0.50000 1.00000
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