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Sc2NbFe5Si2

Alexandria ALEX

Alex-ID: agm005133473 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2NbFe5Si2
Alex-ID
agm005133473
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
273.01
ų
Cell a
3.1780
Å
Cell b
9.2686
Å
Cell c
9.2686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2NbFe5Si2
Sc
4.00 · 20.0%
Nb
2.00 · 10.0%
Fe
10.00 · 50.0%
Si
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.3692
eV/atom
Corrected total energy
-159.1694
eV
Raw total energy
-159.1694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1790
Total magnetisation
4.0568
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Sc2Fe3Si NbFeSi Nb2Fe3Si Nb6Fe16Si7

Computed at

2022-07-15 05:30:29.919674

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: agm005133473).

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 agm005133473
data_agm005133473
_cell_length_a     3.17796
_cell_length_b     9.26857
_cell_length_c     9.26857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.00715
_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 0.67257 0.17257 1.00000
  Sc2 Sc 0.00000 0.32743 0.82743 1.00000
  Sc3 Sc 0.00000 0.17257 0.32743 1.00000
  Sc4 Sc 0.00000 0.82743 0.67257 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.20833 0.06622 1.00000
  Fe2 Fe 0.50000 0.79167 0.93378 1.00000
  Fe3 Fe 0.50000 0.06622 0.79167 1.00000
  Fe4 Fe 0.50000 0.70833 0.43378 1.00000
  Fe5 Fe 0.50000 0.93378 0.20833 1.00000
  Fe6 Fe 0.50000 0.29167 0.56622 1.00000
  Fe7 Fe 0.50000 0.56622 0.70833 1.00000
  Fe8 Fe 0.50000 0.43378 0.29167 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.12461 0.62461 1.00000
  Si2 Si 0.00000 0.87539 0.37539 1.00000
  Si3 Si 0.00000 0.62461 0.87539 1.00000
  Si4 Si 0.00000 0.37539 0.12461 1.00000
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