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Sc4FeSb

Alexandria ALEX

Alex-ID: agm005809123 · Space group: C2/c (#15)

Basic Information

Formula
Sc4FeSb
Alex-ID
agm005809123
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
264.28
ų
Cell a
5.5903
Å
Cell b
7.4426
Å
Cell c
7.4426
Å
α angle
112.42
°
β angle
102.34
°
γ angle
102.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4FeSb
Sc
8.00 · 66.7%
Fe
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.4474
eV/atom
Corrected total energy
-81.1910
eV
Raw total energy
-81.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
11.9075
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Sc3Fe Sc6FeSb2 ScFe2

Computed at

2023-07-31 05:52:31.037598

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: agm005809123).

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 agm005809123
data_agm005809123
_cell_length_a     5.59034
_cell_length_b     7.44259
_cell_length_c     7.44259
_cell_angle_alpha  112.41516
_cell_angle_beta   102.34334
_cell_angle_gamma  102.34332
_cell_volume       264.27608
_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 0.85419 0.65288 0.79577 1.00000
  Sc2 Sc 0.06225 0.94486 0.27039 1.00000
  Sc3 Sc 0.64581 0.20423 0.34712 1.00000
  Sc4 Sc 0.43775 0.72961 0.05514 1.00000
  Sc5 Sc 0.56225 0.27039 0.94486 1.00000
  Sc6 Sc 0.35419 0.79577 0.65288 1.00000
  Sc7 Sc 0.93775 0.05514 0.72961 1.00000
  Sc8 Sc 0.14581 0.34712 0.20423 1.00000
  Fe1 Fe 0.25000 0.99997 0.00003 1.00000
  Fe2 Fe 0.75000 0.00003 0.99997 1.00000
  Sb1 Sb 0.75000 0.62946 0.37054 1.00000
  Sb2 Sb 0.25000 0.37054 0.62946 1.00000
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