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Sc5(SiAs)2

Alexandria ALEX

Alex-ID: agm009454848 · Space group: Cmce (#64)

Basic Information

Formula
Sc5(SiAs)2
Alex-ID
agm009454848
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
349.12
ų
Cell a
7.7090
Å
Cell b
7.7090
Å
Cell c
7.1602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(SiAs)2
Sc
10.00 · 55.6%
Si
4.00 · 22.2%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0623
eV/atom
Corrected total energy
-122.7267
eV
Raw total energy
-122.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1146
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Sc5(SiAs)2

Computed at

2024-05-10 14:51:37.617667

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: agm009454848).

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 agm009454848
data_agm009454848
_cell_length_a     7.70900
_cell_length_b     7.70900
_cell_length_c     7.16022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.87126
_cell_volume       349.11556
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.69613 0.96481 0.16695 1.00000
  Sc4 Sc 0.03519 0.30387 0.83305 1.00000
  Sc5 Sc 0.53519 0.80387 0.66695 1.00000
  Sc6 Sc 0.19613 0.46481 0.33305 1.00000
  Sc7 Sc 0.30387 0.03519 0.83305 1.00000
  Sc8 Sc 0.96481 0.69613 0.16695 1.00000
  Sc9 Sc 0.46481 0.19613 0.33305 1.00000
  Sc10 Sc 0.80387 0.53519 0.66695 1.00000
  Si1 Si 0.62565 0.62565 0.37462 1.00000
  Si2 Si 0.37435 0.37435 0.62538 1.00000
  Si3 Si 0.87435 0.87435 0.87462 1.00000
  Si4 Si 0.12565 0.12565 0.12538 1.00000
  As1 As 0.29714 0.70286 0.00000 1.00000
  As2 As 0.79714 0.20286 0.50000 1.00000
  As3 As 0.70286 0.29714 0.00000 1.00000
  As4 As 0.20286 0.79714 0.50000 1.00000
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