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AcScSi

Alexandria ALEX

Alex-ID: agm005676586 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcScSi
Alex-ID
agm005676586
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
162.15
ų
Cell a
4.4612
Å
Cell b
4.4612
Å
Cell c
8.1472
Å
α angle
89.98
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScSi
Ac
2.00 · 33.3%
Sc
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.5451
eV/atom
Corrected total energy
-34.9968
eV
Raw total energy
-34.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
8.1139
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Sc5Si3 Ac3Si2 Ac

Computed at

2023-06-18 11:14:10.534175

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: agm005676586).

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 agm005676586
data_agm005676586
_cell_length_a     4.46118
_cell_length_b     4.46118
_cell_length_c     8.14717
_cell_angle_alpha  89.97641
_cell_angle_beta   90.02359
_cell_angle_gamma  90.00008
_cell_volume       162.14631
_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
  Ac1 Ac 0.25005 0.74995 0.34815 1.00000
  Ac2 Ac 0.74995 0.25005 0.65185 1.00000
  Sc1 Sc 0.74997 0.74997 0.00000 1.00000
  Sc2 Sc 0.25003 0.25003 0.00000 1.00000
  Si1 Si 0.75005 0.24995 0.21353 1.00000
  Si2 Si 0.24995 0.75005 0.78647 1.00000
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