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Sr3C

Alexandria ALEX

Alex-ID: agm005498742 · Space group: Pmmn (#59)

Basic Information

Formula
Sr3C
Alex-ID
agm005498742
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
295.85
ų
Cell a
3.7446
Å
Cell b
7.6750
Å
Cell c
10.2939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3C
Sr
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4231
eV/atom
Formation energy
0.4118
eV/atom
Corrected total energy
-25.2905
eV
Raw total energy
-25.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
4.7083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_56_spg59

Decomposition

SrC6 Sr

Computed at

2023-03-18 17:01:27.572200

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: agm005498742).

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 agm005498742
data_agm005498742
_cell_length_a     3.74464
_cell_length_b     7.67501
_cell_length_c     10.29392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.84836
_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 0.50000 0.00000 0.51934 1.00000
  Sr2 Sr 0.00000 0.50000 0.48066 1.00000
  Sr3 Sr 0.00000 0.71861 0.19170 1.00000
  Sr4 Sr 0.00000 0.28139 0.19170 1.00000
  Sr5 Sr 0.50000 0.21861 0.80830 1.00000
  Sr6 Sr 0.50000 0.78139 0.80830 1.00000
  C1 C 0.00000 0.00000 0.70846 1.00000
  C2 C 0.50000 0.50000 0.29154 1.00000
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