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Sc2Cr15Fe2

Alexandria ALEX

Alex-ID: agm008463588 · Space group: R-3m (#166)

Basic Information

Formula
Sc2Cr15Fe2
Alex-ID
agm008463588
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.00
ų
Cell a
6.3298
Å
Cell b
6.3298
Å
Cell c
6.3298
Å
α angle
81.50
°
β angle
81.50
°
γ angle
81.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cr15Fe2
Sc
2.00 · 10.5%
Cr
15.00 · 78.9%
Fe
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2171
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-170.6357
eV
Raw total energy
-170.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5734
Total magnetisation
3.7816
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Sc3Fe Cr ScFe2

Computed at

2024-06-01 13:02:25.663166

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: agm008463588).

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 agm008463588
data_agm008463588
_cell_length_a     6.32979
_cell_length_b     6.32979
_cell_length_c     6.32979
_cell_angle_alpha  81.49670
_cell_angle_beta   81.49670
_cell_angle_gamma  81.49670
_cell_volume       245.99946
_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 0.34011 0.34011 0.34011 1.00000
  Sc2 Sc 0.65989 0.65989 0.65989 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.68476 0.31524 1.00000
  Cr5 Cr 0.68476 0.31524 0.00000 1.00000
  Cr6 Cr 0.31524 0.00000 0.68476 1.00000
  Cr7 Cr 0.31524 0.68476 0.00000 1.00000
  Cr8 Cr 0.68476 0.00000 0.31524 1.00000
  Cr9 Cr 0.00000 0.31524 0.68476 1.00000
  Cr10 Cr 0.15895 0.66003 0.66003 1.00000
  Cr11 Cr 0.66003 0.66003 0.15895 1.00000
  Cr12 Cr 0.66003 0.15895 0.66003 1.00000
  Cr13 Cr 0.84105 0.33997 0.33997 1.00000
  Cr14 Cr 0.33997 0.33997 0.84105 1.00000
  Cr15 Cr 0.33997 0.84105 0.33997 1.00000
  Fe1 Fe 0.08930 0.08930 0.08930 1.00000
  Fe2 Fe 0.91070 0.91070 0.91070 1.00000
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