Navigation

HEAS Data Platform · Materials Science Database

CaSc4Cr

Alexandria ALEX

Alex-ID: agm005478742 · Space group: F-43m (#216)

Basic Information

Formula
CaSc4Cr
Alex-ID
agm005478742
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
158.12
ų
Cell a
6.0697
Å
Cell b
6.0697
Å
Cell c
6.0697
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc4Cr
Ca
1.00 · 16.7%
Sc
4.00 · 66.7%
Cr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4974
eV/atom
Formation energy
0.4974
eV/atom
Corrected total energy
-33.9669
eV
Raw total energy
-33.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1857
Total magnetisation
4.6120
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca Sc Cr

Computed at

2023-03-19 06:59:18.007606

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: agm005478742).

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 agm005478742
data_agm005478742
_cell_length_a     6.06969
_cell_length_b     6.06969
_cell_length_c     6.06969
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.11954
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.87934 0.37355 0.37355 1.00000
  Sc2 Sc 0.37355 0.37355 0.87934 1.00000
  Sc3 Sc 0.37355 0.87934 0.37355 1.00000
  Sc4 Sc 0.37355 0.37355 0.37355 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Get direct link