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ScSi4P

Alexandria ALEX

Alex-ID: agm005457007 · Space group: F-43m (#216)

Basic Information

Formula
ScSi4P
Alex-ID
agm005457007
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
91.03
ų
Cell a
5.0493
Å
Cell b
5.0493
Å
Cell c
5.0493
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi4P
Sc
1.00 · 16.7%
Si
4.00 · 66.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5259
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-33.2607
eV
Raw total energy
-33.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Si ScP

Computed at

2023-03-21 22:37:51.176617

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: agm005457007).

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 agm005457007
data_agm005457007
_cell_length_a     5.04933
_cell_length_b     5.04933
_cell_length_c     5.04933
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       91.03050
_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 0.00000 1.00000
  Si1 Si 0.87458 0.37514 0.37514 1.00000
  Si2 Si 0.37514 0.37514 0.87458 1.00000
  Si3 Si 0.37514 0.87458 0.37514 1.00000
  Si4 Si 0.37514 0.37514 0.37514 1.00000
  P1 P 0.75000 0.75000 0.75000 1.00000
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