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Sc2FeRu3

Alexandria ALEX

Alex-ID: agm005681297 · Space group: R-3m (#166)

Basic Information

Formula
Sc2FeRu3
Alex-ID
agm005681297
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.87
ų
Cell a
5.2184
Å
Cell b
5.2184
Å
Cell c
5.0607
Å
α angle
89.98
°
β angle
121.08
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2FeRu3
Sc
2.00 · 33.3%
Fe
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-51.1116
eV
Raw total energy
-51.1116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.3649
Total magnetisation
1.8617
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

ScRu2 Fe ScRu

Computed at

2023-08-24 17:57:46.004000

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: agm005681297).

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 agm005681297
data_agm005681297
_cell_length_a     5.21837
_cell_length_b     5.21837
_cell_length_c     5.06070
_cell_angle_alpha  89.98199
_cell_angle_beta   121.07956
_cell_angle_gamma  119.97850
_cell_volume       95.87420
_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 0.74960 0.37476 0.12436 1.00000
  Sc2 Sc 0.25040 0.62524 0.87564 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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