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ScFe2Ru

Alexandria ALEX

Alex-ID: agm002016550 · Space group: Amm2 (#38)

Basic Information

Formula
ScFe2Ru
Alex-ID
agm002016550
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.44
ų
Cell a
3.9095
Å
Cell b
4.5151
Å
Cell c
13.7912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe2Ru
Sc
4.00 · 25.0%
Fe
8.00 · 50.0%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-130.1954
eV
Raw total energy
-130.1954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
17.8586
Total magnetisation
7.3115
μB

Additional Information

Prototype ID

ABC2_6428_spg38

Decomposition

Fe ScRu

Computed at

2021-11-13 04:37:54.529528

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: agm002016550).

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 agm002016550
data_agm002016550
_cell_length_a     3.90949
_cell_length_b     4.51507
_cell_length_c     13.79121
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.43723
_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 0.00000 0.00000 0.64699 1.00000
  Sc2 Sc 0.00000 0.50000 0.14699 1.00000
  Sc3 Sc 0.50000 0.00000 0.84116 1.00000
  Sc4 Sc 0.50000 0.50000 0.34116 1.00000
  Fe1 Fe 0.50000 0.00000 0.47483 1.00000
  Fe2 Fe 0.50000 0.50000 0.97483 1.00000
  Fe3 Fe 0.00000 0.76402 0.97336 1.00000
  Fe4 Fe 0.00000 0.23598 0.97336 1.00000
  Fe5 Fe 0.00000 0.26402 0.47336 1.00000
  Fe6 Fe 0.00000 0.73598 0.47336 1.00000
  Fe7 Fe 0.50000 0.00000 0.04855 1.00000
  Fe8 Fe 0.50000 0.50000 0.54855 1.00000
  Ru1 Ru 0.50000 0.00000 0.20879 1.00000
  Ru2 Ru 0.50000 0.50000 0.70879 1.00000
  Ru3 Ru 0.00000 0.00000 0.31686 1.00000
  Ru4 Ru 0.00000 0.50000 0.81686 1.00000
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