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Sr5C

Alexandria ALEX

Alex-ID: agm005479256 · Space group: Cmmm (#65)

Basic Information

Formula
Sr5C
Alex-ID
agm005479256
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.70
ų
Cell a
14.5732
Å
Cell b
14.5732
Å
Cell c
4.5639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.25
°

Composition

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

Energy & Stability

Energy above hull
0.5181
eV/atom
Formation energy
0.5106
eV/atom
Corrected total energy
-14.6079
eV
Raw total energy
-14.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.4070
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB5_154_spg65

Decomposition

SrC6 Sr

Computed at

2023-03-19 08:08:58.988249

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: agm005479256).

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 agm005479256
data_agm005479256
_cell_length_a     14.57321
_cell_length_b     14.57321
_cell_length_c     4.56392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.25477
_cell_volume       246.70203
_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 0.57856 0.42144 0.00000 1.00000
  Sr2 Sr 0.42144 0.57856 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.18520 0.81480 0.50000 1.00000
  Sr5 Sr 0.81480 0.18520 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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