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ScFeIr

Alexandria ALEX

Alex-ID: agm005697171 · Space group: Imma (#74)

Basic Information

Formula
ScFeIr
Alex-ID
agm005697171
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
93.52
ų
Cell a
4.8581
Å
Cell b
5.0889
Å
Cell c
5.0889
Å
α angle
64.10
°
β angle
61.49
°
γ angle
61.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFeIr
Sc
2.00 · 33.3%
Fe
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-51.0589
eV
Raw total energy
-51.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
4.8450
Total magnetisation
4.1405
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe ScIr

Computed at

2023-06-18 09:15:25.305077

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: agm005697171).

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 agm005697171
data_agm005697171
_cell_length_a     4.85809
_cell_length_b     5.08894
_cell_length_c     5.08894
_cell_angle_alpha  64.09667
_cell_angle_beta   61.48957
_cell_angle_gamma  61.48958
_cell_volume       93.52035
_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 0.87891 0.37109 0.37109 1.00000
  Sc2 Sc 0.12109 0.62891 0.62891 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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