Navigation

HEAS Data Platform · Materials Science Database

Ca2ScCr

Alexandria ALEX

Alex-ID: agm004040552 · Space group: R3m (#160)

Basic Information

Formula
Ca2ScCr
Alex-ID
agm004040552
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
116.72
ų
Cell a
10.8381
Å
Cell b
10.8381
Å
Cell c
10.8381
Å
α angle
18.90
°
β angle
18.90
°
γ angle
18.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ScCr
Sc
1.00 · 25.0%
Cr
1.00 · 25.0%
Ca
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4775
eV/atom
Formation energy
0.4775
eV/atom
Corrected total energy
-18.0491
eV
Raw total energy
-18.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
5.0936
Total magnetisation
3.3211
μB

Additional Information

Prototype ID

ABC2_6934_spg160

Decomposition

Ca Sc Cr

Computed at

2022-11-23 12:51:15

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: agm004040552).

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 agm004040552
data_agm004040552
_cell_length_a     10.83812
_cell_length_b     10.83812
_cell_length_c     10.83812
_cell_angle_alpha  18.89932
_cell_angle_beta   18.89932
_cell_angle_gamma  18.89932
_cell_volume       116.72113
_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 0.76642 0.76642 0.76642 1.00000
  Cr1 Cr 0.49365 0.49365 0.49365 1.00000
  Ca1 Ca 0.00556 0.00556 0.00556 1.00000
  Ca2 Ca 0.23436 0.23436 0.23436 1.00000
Get direct link