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ScFe2Ru

Alexandria ALEX

Alex-ID: agm002016549 · Space group: C2/m (#12)

Basic Information

Formula
ScFe2Ru
Alex-ID
agm002016549
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.98
ų
Cell a
2.9621
Å
Cell b
4.9870
Å
Cell c
8.4308
Å
α angle
94.16
°
β angle
100.15
°
γ angle
107.34
°

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
0.2029
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-65.6091
eV
Raw total energy
-65.6091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
7.7971
Total magnetisation
9.3604
μB

Additional Information

Prototype ID

ABC2_5674_spg8

Decomposition

Fe ScRu

Computed at

2021-11-13 04:24:48.842211

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: agm002016549).

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 agm002016549
data_agm002016549
_cell_length_a     2.96211
_cell_length_b     4.98701
_cell_length_c     8.43084
_cell_angle_alpha  94.15947
_cell_angle_beta   100.14542
_cell_angle_gamma  107.33547
_cell_volume       115.98446
_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 0.94228 0.56310 0.31713 1.00000
  Sc2 Sc 0.05772 0.43690 0.68287 1.00000
  Fe1 Fe 0.18476 0.31678 0.05209 1.00000
  Fe2 Fe 0.81524 0.68322 0.94791 1.00000
  Fe3 Fe 0.54479 0.94031 0.14860 1.00000
  Fe4 Fe 0.45521 0.05969 0.85140 1.00000
  Ru1 Ru 0.25168 0.11388 0.39039 1.00000
  Ru2 Ru 0.74832 0.88612 0.60961 1.00000
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