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Sc5Cr3

Alexandria ALEX

Alex-ID: agm005492536 · Space group: Cmmm (#65)

Basic Information

Formula
Sc5Cr3
Alex-ID
agm005492536
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.95
ų
Cell a
5.9408
Å
Cell b
5.9408
Å
Cell c
4.7123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cr3
Sc
5.00 · 62.5%
Cr
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
0.2545
eV/atom
Corrected total energy
-58.4919
eV
Raw total energy
-58.4919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.8585
Total magnetisation
8.8404
μB

Additional Information

Prototype ID

A3B5_239_spg65

Decomposition

Cr Sc

Computed at

2023-03-19 03:53:36.477224

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: agm005492536).

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 agm005492536
data_agm005492536
_cell_length_a     5.94084
_cell_length_b     5.94084
_cell_length_c     4.71229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.10788
_cell_volume       158.95459
_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 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.72282 0.72282 0.50000 1.00000
  Sc5 Sc 0.27718 0.27718 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.76298 0.23702 0.50000 1.00000
  Cr3 Cr 0.23702 0.76298 0.50000 1.00000
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