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Sc2Fe3B2

Alexandria ALEX

Alex-ID: agm010100469 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Fe3B2
Alex-ID
agm010100469
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.62
ų
Cell a
4.8329
Å
Cell b
4.8329
Å
Cell c
6.3860
Å
α angle
66.48
°
β angle
66.48
°
γ angle
37.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Fe3B2
Sc
2.00 · 28.6%
Fe
3.00 · 42.9%
B
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.3763
eV/atom
Corrected total energy
-54.0402
eV
Raw total energy
-54.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
5.5034
Total magnetisation
2.8368
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

ScFeB2 ScFe2

Computed at

2024-06-28 19:31:27.874844

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: agm010100469).

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 agm010100469
data_agm010100469
_cell_length_a     4.83288
_cell_length_b     4.83288
_cell_length_c     6.38600
_cell_angle_alpha  66.47675
_cell_angle_beta   66.47675
_cell_angle_gamma  37.65333
_cell_volume       82.61965
_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 0.13102 0.13102 0.71978 1.00000
  Sc2 Sc 0.86898 0.86898 0.28022 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.36217 0.36217 0.93665 1.00000
  Fe3 Fe 0.63783 0.63783 0.06335 1.00000
  B1 B 0.14843 0.14843 0.27008 1.00000
  B2 B 0.85157 0.85157 0.72992 1.00000
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