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ScFe2Ru

Alexandria ALEX

Alex-ID: agm002016545 · Space group: C2/m (#12)

Basic Information

Formula
ScFe2Ru
Alex-ID
agm002016545
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.71
ų
Cell a
3.1346
Å
Cell b
5.0119
Å
Cell c
8.3016
Å
α angle
75.92
°
β angle
89.98
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe2Ru
Sc
2.00 · 25.0%
Fe
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
-0.0341
eV/atom
Corrected total energy
-65.3383
eV
Raw total energy
-65.3383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.0786
Total magnetisation
10.5581
μB

Additional Information

Prototype ID

ABC2_5717_spg1

Decomposition

Fe ScRu

Computed at

2021-11-13 04:49:15.414674

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: agm002016545).

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 agm002016545
data_agm002016545
_cell_length_a     3.13455
_cell_length_b     5.01190
_cell_length_c     8.30163
_cell_angle_alpha  75.91530
_cell_angle_beta   89.98241
_cell_angle_gamma  71.73076
_cell_volume       119.71257
_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 0.67688 0.14746 0.64850 1.00000
  Sc2 Sc 0.32312 0.85254 0.35150 1.00000
  Fe1 Fe 0.14575 0.20888 0.94084 1.00000
  Fe2 Fe 0.85425 0.79112 0.05916 1.00000
  Fe3 Fe 0.40970 0.68033 0.86292 1.00000
  Fe4 Fe 0.59030 0.31967 0.13708 1.00000
  Ru1 Ru 0.94931 0.60099 0.64521 1.00000
  Ru2 Ru 0.05069 0.39901 0.35479 1.00000
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