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SrC

Alexandria ALEX

Alex-ID: agm005479271 · Space group: Cm (#8)

Basic Information

Formula
SrC
Alex-ID
agm005479271
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.48
ų
Cell a
5.3079
Å
Cell b
5.3079
Å
Cell c
8.3226
Å
α angle
71.71
°
β angle
71.71
°
γ angle
32.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrC
Sr
3.00 · 50.0%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
0.8382
eV/atom
Formation energy
0.8156
eV/atom
Corrected total energy
-27.8464
eV
Raw total energy
-27.8464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
3.0017
Total magnetisation
0.0918
μB

Additional Information

Prototype ID

AB_2091_spg8

Decomposition

SrC6 Sr

Computed at

2023-03-19 07:58:25.132422

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: agm005479271).

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 agm005479271
data_agm005479271
_cell_length_a     5.30785
_cell_length_b     5.30785
_cell_length_c     8.32258
_cell_angle_alpha  71.70846
_cell_angle_beta   71.70846
_cell_angle_gamma  32.31902
_cell_volume       118.47652
_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 0.35753 0.35753 0.94082 1.00000
  Sr2 Sr 0.01702 0.01702 0.32668 1.00000
  Sr3 Sr 0.68634 0.68634 0.65193 1.00000
  C1 C 0.07660 0.07660 0.96375 1.00000
  C2 C 0.61289 0.61289 0.01687 1.00000
  C3 C 0.41628 0.41628 0.59995 1.00000
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