Navigation

HEAS Data Platform · Materials Science Database

Sc2FeB2Ru4Pt

Alexandria ALEX

Alex-ID: agm011173147 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2FeB2Ru4Pt
Alex-ID
agm011173147
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
267.63
ų
Cell a
9.3549
Å
Cell b
9.3549
Å
Cell c
3.0581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2FeB2Ru4Pt
Sc
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Ru
8.00 · 40.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.5157
eV/atom
Corrected total energy
-165.6584
eV
Raw total energy
-165.6584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2546
Total magnetisation
5.6099
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

Sc4RuPt3 ScPt2 Sc2B4Ru5 Ru Fe

Computed at

2024-04-21 08:04:30.235035

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: agm011173147).

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 agm011173147
data_agm011173147
_cell_length_a     9.35490
_cell_length_b     9.35490
_cell_length_c     3.05812
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.62822
_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 0.17959 0.67959 0.00000 1.00000
  Sc2 Sc 0.82041 0.32041 0.00000 1.00000
  Sc3 Sc 0.67959 0.82041 0.00000 1.00000
  Sc4 Sc 0.32041 0.17959 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  B1 B 0.62915 0.12915 0.00000 1.00000
  B2 B 0.37085 0.87085 0.00000 1.00000
  B3 B 0.12915 0.37085 0.00000 1.00000
  B4 B 0.87085 0.62915 0.00000 1.00000
  Ru1 Ru 0.06818 0.21502 0.50000 1.00000
  Ru2 Ru 0.93182 0.78498 0.50000 1.00000
  Ru3 Ru 0.56818 0.28498 0.50000 1.00000
  Ru4 Ru 0.43182 0.71502 0.50000 1.00000
  Ru5 Ru 0.78498 0.06818 0.50000 1.00000
  Ru6 Ru 0.21502 0.93182 0.50000 1.00000
  Ru7 Ru 0.71502 0.56818 0.50000 1.00000
  Ru8 Ru 0.28498 0.43182 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link