Navigation

HEAS Data Platform · Materials Science Database

SrCaCr

Alexandria ALEX

Alex-ID: agm004069769 · Space group: I4mm (#107)

Basic Information

Formula
SrCaCr
Alex-ID
agm004069769
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
106.53
ų
Cell a
7.2376
Å
Cell b
7.2376
Å
Cell c
7.2376
Å
α angle
147.93
°
β angle
147.93
°
γ angle
45.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaCr
Sr
1.00 · 33.3%
Ca
1.00 · 33.3%
Cr
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5053
eV/atom
Formation energy
0.5053
eV/atom
Corrected total energy
-11.7989
eV
Raw total energy
-11.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
2.5571
Total magnetisation
4.7865
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Sr Ca Cr

Computed at

2022-12-07 02:48:18

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: agm004069769).

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 agm004069769
data_agm004069769
_cell_length_a     7.23760
_cell_length_b     7.23760
_cell_length_c     7.23760
_cell_angle_alpha  147.92764
_cell_angle_beta   147.92764
_cell_angle_gamma  45.99227
_cell_volume       106.52928
_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
  Sr1 Sr 0.68766 0.68766 1.00000 1.00000
  Ca1 Ca 0.97010 0.97010 0.00000 1.00000
  Cr1 Cr 0.34224 0.34224 1.00000 1.00000
Get direct link