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ScFe3Re5

Alexandria ALEX

Alex-ID: agm072273175 · Space group: Fmm2 (#42)

Basic Information

Formula
ScFe3Re5
Alex-ID
agm072273175
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
127.50
ų
Cell a
7.6512
Å
Cell b
6.8130
Å
Cell c
4.8325
Å
α angle
80.18
°
β angle
61.33
°
γ angle
38.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe3Re5
Sc
1.00 · 11.1%
Fe
3.00 · 33.3%
Re
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-94.0460
eV
Raw total energy
-94.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.4151
Total magnetisation
4.2573
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

Fe7Re6 Sc5Re24 ScRe2

Computed at

2024-09-24 20:14:30.912090

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: agm072273175).

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 agm072273175
data_agm072273175
_cell_length_a     7.65121
_cell_length_b     6.81304
_cell_length_c     4.83250
_cell_angle_alpha  80.18092
_cell_angle_beta   61.33132
_cell_angle_gamma  38.48776
_cell_volume       127.49611
_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 0.46536 0.46536 0.53464 1.00000
  Fe1 Fe 0.07756 0.07756 0.42244 1.00000
  Fe2 Fe 0.07411 0.07411 0.92589 1.00000
  Fe3 Fe 0.57756 0.57756 0.92244 1.00000
  Re1 Re 0.69450 0.69450 0.30550 1.00000
  Re2 Re 0.74405 0.05980 0.94020 1.00000
  Re3 Re 0.40268 0.08863 0.91137 1.00000
  Re4 Re 0.05980 0.74405 0.25595 1.00000
  Re5 Re 0.08863 0.40268 0.59732 1.00000
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