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Sc5Fe4

Alexandria ALEX

Alex-ID: agm005504533 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Fe4
Alex-ID
agm005504533
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.05
ų
Cell a
6.1894
Å
Cell b
6.1894
Å
Cell c
6.1894
Å
α angle
98.28
°
β angle
98.28
°
γ angle
135.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Fe4
Sc
5.00 · 55.6%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3154
eV/atom
Formation energy
0.1320
eV/atom
Corrected total energy
-64.3209
eV
Raw total energy
-64.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4677
Total magnetisation
5.5838
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Sc3Fe ScFe2

Computed at

2023-03-19 15:09:38.929041

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: agm005504533).

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 agm005504533
data_agm005504533
_cell_length_a     6.18943
_cell_length_b     6.18943
_cell_length_c     6.18943
_cell_angle_alpha  98.28050
_cell_angle_beta   98.28050
_cell_angle_gamma  135.39471
_cell_volume       154.04823
_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 0.00000 1.00000
  Sc2 Sc 0.31650 0.31650 0.63300 1.00000
  Sc3 Sc 0.68350 0.68350 0.36700 1.00000
  Sc4 Sc 0.68350 0.31650 0.00000 1.00000
  Sc5 Sc 0.31650 0.68350 0.00000 1.00000
  Fe1 Fe 0.35741 0.00000 0.35741 1.00000
  Fe2 Fe 0.64259 0.00000 0.64259 1.00000
  Fe3 Fe 0.00000 0.35741 0.35741 1.00000
  Fe4 Fe 0.00000 0.64259 0.64259 1.00000
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