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ScReRu

Alexandria ALEX

Alex-ID: agm005696255 · Space group: Imma (#74)

Basic Information

Formula
ScReRu
Alex-ID
agm005696255
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.85
ų
Cell a
5.0985
Å
Cell b
5.2210
Å
Cell c
5.2210
Å
α angle
63.53
°
β angle
60.77
°
γ angle
60.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScReRu
Sc
2.00 · 33.3%
Re
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3396
eV/atom
Corrected total energy
-58.1485
eV
Raw total energy
-58.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0331
eV
DOS at Fermi level
4.0309
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ReRu Sc5ReRu6 Sc5Re24

Computed at

2023-06-18 09:50:14.303479

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: agm005696255).

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 agm005696255
data_agm005696255
_cell_length_a     5.09855
_cell_length_b     5.22103
_cell_length_c     5.22103
_cell_angle_alpha  63.52642
_cell_angle_beta   60.77306
_cell_angle_gamma  60.77306
_cell_volume       101.84826
_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 0.87712 0.37288 0.37288 1.00000
  Sc2 Sc 0.12288 0.62712 0.62712 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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