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ScFeSb

Alexandria ALEX

Alex-ID: agm002016573 · Space group: Cm (#8)

Basic Information

Formula
ScFeSb
Alex-ID
agm002016573
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
220.27
ų
Cell a
7.0152
Å
Cell b
4.1026
Å
Cell c
8.4025
Å
α angle
90.00
°
β angle
114.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFeSb
Sc
4.00 · 33.3%
Fe
4.00 · 33.3%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2297
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-80.4417
eV
Raw total energy
-80.4417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.5065
Total magnetisation
2.3244
μB

Additional Information

Prototype ID

ABC_4791_spg160

Decomposition

Fe ScSb

Computed at

2021-11-13 04:26:53.100735

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: agm002016573).

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 agm002016573
data_agm002016573
_cell_length_a     7.01517
_cell_length_b     4.10256
_cell_length_c     8.40253
_cell_angle_alpha  90.00000
_cell_angle_beta   114.37782
_cell_angle_gamma  90.00000
_cell_volume       220.26581
_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 0.96969 0.00000 0.16494 1.00000
  Sc2 Sc 0.96969 0.50000 0.66494 1.00000
  Sc3 Sc 0.44841 0.00000 0.94275 1.00000
  Sc4 Sc 0.44841 0.50000 0.44275 1.00000
  Fe1 Fe 0.99264 0.00000 0.88181 1.00000
  Fe2 Fe 0.99264 0.50000 0.38181 1.00000
  Fe3 Fe 0.64188 0.00000 0.65025 1.00000
  Fe4 Fe 0.64188 0.50000 0.15025 1.00000
  Sb1 Sb 0.22989 0.00000 0.55466 1.00000
  Sb2 Sb 0.22989 0.50000 0.05466 1.00000
  Sb3 Sb 0.70912 0.00000 0.36300 1.00000
  Sb4 Sb 0.70912 0.50000 0.86300 1.00000
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