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Sc2FeSb2

Alexandria ALEX

Alex-ID: agm005411924 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc2FeSb2
Alex-ID
agm005411924
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.94
ų
Cell a
7.9633
Å
Cell b
7.9633
Å
Cell c
7.9633
Å
α angle
150.13
°
β angle
150.13
°
γ angle
42.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2FeSb2
Sc
2.00 · 40.0%
Fe
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9728
eV/atom
Formation energy
0.2196
eV/atom
Corrected total energy
-28.2726
eV
Raw total energy
-28.2726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.8888
Total magnetisation
2.0295
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Fe ScSb

Computed at

2023-03-17 20:38:01.141198

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: agm005411924).

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 agm005411924
data_agm005411924
_cell_length_a     7.96333
_cell_length_b     7.96333
_cell_length_c     7.96333
_cell_angle_alpha  150.13050
_cell_angle_beta   150.13050
_cell_angle_gamma  42.74988
_cell_volume       124.93579
_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 0.59835 0.59835 0.00000 1.00000
  Sc2 Sc 0.40165 0.40165 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
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