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Sc4FeIr2

Alexandria ALEX

Alex-ID: agm006015809 · Space group: R-3m (#166)

Basic Information

Formula
Sc4FeIr2
Alex-ID
agm006015809
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.98
ų
Cell a
4.5396
Å
Cell b
4.5396
Å
Cell c
7.7401
Å
α angle
72.95
°
β angle
72.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4FeIr2
Sc
4.00 · 57.1%
Fe
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.6124
eV/atom
Corrected total energy
-55.7978
eV
Raw total energy
-55.7977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.1245
Total magnetisation
0.6647
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sc5Ir3 Sc11Ir4 ScFe2

Computed at

2023-10-15 17:31:47

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: agm006015809).

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 agm006015809
data_agm006015809
_cell_length_a     4.53962
_cell_length_b     4.53962
_cell_length_c     7.74008
_cell_angle_alpha  72.94714
_cell_angle_beta   72.94715
_cell_angle_gamma  60.00001
_cell_volume       129.97788
_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 0.87418 0.87418 0.37747 1.00000
  Sc2 Sc 0.12582 0.12582 0.62253 1.00000
  Sc3 Sc 0.62292 0.62292 0.13124 1.00000
  Sc4 Sc 0.37708 0.37708 0.86876 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.74779 0.74779 0.75662 1.00000
  Ir2 Ir 0.25221 0.25221 0.24338 1.00000
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