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Sc6FeBi2

Alexandria ALEX

Alex-ID: agm097623705 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc6FeBi2
Alex-ID
agm097623705
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
210.69
ų
Cell a
4.7959
Å
Cell b
4.7959
Å
Cell c
9.1602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6FeBi2
Sc
6.00 · 66.7%
Fe
1.00 · 11.1%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-0.2494
eV/atom
Corrected total energy
-56.4581
eV
Raw total energy
-56.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
11.8341
Total magnetisation
0.6023
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Sc6FeBi2

Computed at

2025-04-07 05:50:53

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: agm097623705).

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 agm097623705
data_agm097623705
_cell_length_a     4.79591
_cell_length_b     4.79591
_cell_length_c     9.16018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.69131
_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 0.00000 0.74087 1.00000
  Sc2 Sc 0.00000 0.00000 0.25913 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.00000 0.50000 0.00000 1.00000
  Sc6 Sc 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.73972 1.00000
  Bi2 Bi 0.50000 0.50000 0.26028 1.00000
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