Navigation

HEAS Data Platform · Materials Science Database

SrCr2C

Alexandria ALEX

Alex-ID: agm002809656 · Space group: Fd-3m (#227)

Basic Information

Formula
SrCr2C
Alex-ID
agm002809656
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
168.79
ų
Cell a
6.2030
Å
Cell b
6.2030
Å
Cell c
6.2035
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCr2C
Sr
2.00 · 25.0%
C
2.00 · 25.0%
Cr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6667
eV/atom
Formation energy
0.5767
eV/atom
Corrected total energy
-55.7070
eV
Raw total energy
-55.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9487
Total magnetisation
10.8217
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cr3C2 Cr7C3 Sr

Computed at

2017-01-15 12:38:44

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: agm002809656).

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 agm002809656
data_agm002809656
_cell_length_a     6.20297
_cell_length_b     6.20297
_cell_length_c     6.20347
_cell_angle_alpha  60.00267
_cell_angle_beta   60.00267
_cell_angle_gamma  90.00000
_cell_volume       168.79303
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Cr1 Cr 0.37496 0.12500 0.25000 1.00000
  Cr2 Cr 0.37504 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.62504 0.75000 1.00000
  Cr4 Cr 0.87500 0.62496 0.75000 1.00000
Get direct link