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ScFe2Ru

Alexandria ALEX

Alex-ID: agm002016547 · Space group: P2_1/m (#11)

Basic Information

Formula
ScFe2Ru
Alex-ID
agm002016547
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
115.35
ų
Cell a
3.0140
Å
Cell b
4.1865
Å
Cell c
9.2459
Å
α angle
90.00
°
β angle
98.62
°
γ angle
90.00
°

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
0.2697
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-65.0752
eV
Raw total energy
-65.0752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.4148
Total magnetisation
7.6922
μB

Additional Information

Prototype ID

ABC2_51_spg63

Decomposition

Fe ScRu

Computed at

2021-11-13 04:21:40.095260

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: agm002016547).

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 agm002016547
data_agm002016547
_cell_length_a     3.01402
_cell_length_b     4.18652
_cell_length_c     9.24594
_cell_angle_alpha  90.00000
_cell_angle_beta   98.61919
_cell_angle_gamma  90.00000
_cell_volume       115.34991
_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 0.85806 0.25000 0.27049 1.00000
  Sc2 Sc 0.14194 0.75000 0.72951 1.00000
  Fe1 Fe 0.24914 0.25000 0.00706 1.00000
  Fe2 Fe 0.75086 0.75000 0.99294 1.00000
  Fe3 Fe 0.66350 0.25000 0.81632 1.00000
  Fe4 Fe 0.33650 0.75000 0.18368 1.00000
  Ru1 Ru 0.70871 0.25000 0.55332 1.00000
  Ru2 Ru 0.29129 0.75000 0.44668 1.00000
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