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Sc3Cr2

Alexandria ALEX

Alex-ID: agm005408376 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Cr2
Alex-ID
agm005408376
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.78
ų
Cell a
11.8136
Å
Cell b
11.8136
Å
Cell c
11.8136
Å
α angle
15.20
°
β angle
15.20
°
γ angle
15.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cr2
Sc
3.00 · 60.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4370
eV/atom
Formation energy
0.4370
eV/atom
Corrected total energy
-36.0565
eV
Raw total energy
-36.0565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.8092
Total magnetisation
5.1579
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Cr Sc

Computed at

2023-03-17 20:53:49.014687

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: agm005408376).

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 agm005408376
data_agm005408376
_cell_length_a     11.81363
_cell_length_b     11.81363
_cell_length_c     11.81363
_cell_angle_alpha  15.20354
_cell_angle_beta   15.20354
_cell_angle_gamma  15.20354
_cell_volume       98.77517
_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 0.79199 0.79199 0.79199 1.00000
  Sc3 Sc 0.20801 0.20801 0.20801 1.00000
  Cr1 Cr 0.60286 0.60286 0.60286 1.00000
  Cr2 Cr 0.39714 0.39714 0.39714 1.00000
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