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Sc3Si3Mo2

Alexandria ALEX

Alex-ID: agm005242902 · Space group: Amm2 (#38)

Basic Information

Formula
Sc3Si3Mo2
Alex-ID
agm005242902
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
271.03
ų
Cell a
7.5617
Å
Cell b
7.5617
Å
Cell c
5.4011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si3Mo2
Sc
6.00 · 37.5%
Si
6.00 · 37.5%
Mo
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
-0.4504
eV/atom
Corrected total energy
-121.0580
eV
Raw total energy
-121.0580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
14.0407
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

ScSiMo Sc2Si4Mo3 Sc5Si3

Computed at

2023-05-07 10:39:16.481256

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: agm005242902).

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 agm005242902
data_agm005242902
_cell_length_a     7.56174
_cell_length_b     7.56174
_cell_length_c     5.40109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.64852
_cell_volume       271.02558
_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 0.23335 0.99972 0.50000 1.00000
  Sc2 Sc 0.99972 0.23335 0.50000 1.00000
  Sc3 Sc 0.33472 0.66986 0.24596 1.00000
  Sc4 Sc 0.66986 0.33472 0.24596 1.00000
  Sc5 Sc 0.66986 0.33472 0.75404 1.00000
  Sc6 Sc 0.33472 0.66986 0.75404 1.00000
  Si1 Si 0.62266 0.62266 0.00000 1.00000
  Si2 Si 0.37809 0.00198 0.00000 1.00000
  Si3 Si 0.00198 0.37809 0.00000 1.00000
  Si4 Si 0.40138 0.40138 0.50000 1.00000
  Si5 Si 0.60854 0.99298 0.50000 1.00000
  Si6 Si 0.99298 0.60854 0.50000 1.00000
  Mo1 Mo 0.27967 0.27967 0.00000 1.00000
  Mo2 Mo 0.73514 0.99993 0.00000 1.00000
  Mo3 Mo 0.99993 0.73514 0.00000 1.00000
  Mo4 Mo 0.73740 0.73740 0.50000 1.00000
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