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Sc2Co5Si2Mo

Alexandria ALEX

Alex-ID: agm005133474 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc2Co5Si2Mo
Alex-ID
agm005133474
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
266.38
ų
Cell a
3.3588
Å
Cell b
8.9055
Å
Cell c
8.9055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Co5Si2Mo
Sc
4.00 · 20.0%
Co
10.00 · 50.0%
Si
4.00 · 20.0%
Mo
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-148.0462
eV
Raw total energy
-148.0462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.0686
Total magnetisation
0.0690
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Sc2Co3Si Sc6Co16Si7 ScCo2 Mo

Computed at

2022-07-15 05:04:07.061595

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: agm005133474).

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 agm005133474
data_agm005133474
_cell_length_a     3.35880
_cell_length_b     8.90554
_cell_length_c     8.90554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.38167
_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 0.67485 0.17485 1.00000
  Sc2 Sc 0.00000 0.32515 0.82515 1.00000
  Sc3 Sc 0.00000 0.17485 0.32515 1.00000
  Sc4 Sc 0.00000 0.82515 0.67485 1.00000
  Co1 Co 0.50000 0.20680 0.06466 1.00000
  Co2 Co 0.50000 0.79320 0.93534 1.00000
  Co3 Co 0.50000 0.06466 0.79320 1.00000
  Co4 Co 0.50000 0.70680 0.43534 1.00000
  Co5 Co 0.50000 0.93534 0.20680 1.00000
  Co6 Co 0.50000 0.29320 0.56466 1.00000
  Co7 Co 0.50000 0.56466 0.70680 1.00000
  Co8 Co 0.50000 0.43534 0.29320 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.12180 0.62180 1.00000
  Si2 Si 0.00000 0.87820 0.37820 1.00000
  Si3 Si 0.00000 0.62180 0.87820 1.00000
  Si4 Si 0.00000 0.37820 0.12180 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
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