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Sr5C

Alexandria ALEX

Alex-ID: agm005453528 · Space group: Cm (#8)

Basic Information

Formula
Sr5C
Alex-ID
agm005453528
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
255.87
ų
Cell a
7.1404
Å
Cell b
7.1404
Å
Cell c
10.0947
Å
α angle
74.87
°
β angle
74.87
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5C
Sr
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3359
eV/atom
Formation energy
0.3284
eV/atom
Corrected total energy
-15.7009
eV
Raw total energy
-15.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.2531
Total magnetisation
0.6868
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

SrC6 Sr

Computed at

2023-03-19 08:02:49.736188

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: agm005453528).

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 agm005453528
data_agm005453528
_cell_length_a     7.14043
_cell_length_b     7.14043
_cell_length_c     10.09475
_cell_angle_alpha  74.86610
_cell_angle_beta   74.86610
_cell_angle_gamma  31.09499
_cell_volume       255.86847
_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 0.61119 0.61119 0.92627 1.00000
  Sr2 Sr 0.35800 0.35800 0.09085 1.00000
  Sr3 Sr 0.43776 0.43776 0.74062 1.00000
  Sr4 Sr 0.04217 0.04217 0.32035 1.00000
  Sr5 Sr 0.74701 0.74701 0.50057 1.00000
  C1 C 0.97053 0.97053 0.92135 1.00000
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