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Sr3C2

Alexandria ALEX

Alex-ID: agm005505385 · Space group: Fdd2 (#43)

Basic Information

Formula
Sr3C2
Alex-ID
agm005505385
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
287.23
ų
Cell a
8.3559
Å
Cell b
7.2805
Å
Cell c
7.1204
Å
α angle
70.92
°
β angle
55.43
°
γ angle
53.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3C2
Sr
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.8473
eV/atom
Formation energy
0.8293
eV/atom
Corrected total energy
-38.7396
eV
Raw total energy
-38.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.9153
Total magnetisation
3.9056
μB

Additional Information

Prototype ID

A2B3_527_spg43

Decomposition

SrC6 Sr

Computed at

2023-03-19 17:13:15.800597

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: agm005505385).

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 agm005505385
data_agm005505385
_cell_length_a     8.35594
_cell_length_b     7.28049
_cell_length_c     7.12036
_cell_angle_alpha  70.92483
_cell_angle_beta   55.43194
_cell_angle_gamma  53.64324
_cell_volume       287.23162
_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 0.62118 0.80171 0.21489 1.00000
  Sr2 Sr 0.36222 0.21489 0.80171 1.00000
  Sr3 Sr 0.03511 0.88778 0.62882 1.00000
  Sr4 Sr 0.44829 0.62882 0.88778 1.00000
  Sr5 Sr 0.16281 0.33719 0.33719 1.00000
  Sr6 Sr 0.91281 0.08719 0.08719 1.00000
  C1 C 0.60913 0.18047 0.96574 1.00000
  C2 C 0.24466 0.96574 0.18047 1.00000
  C3 C 0.28426 0.00534 0.64087 1.00000
  C4 C 0.06953 0.64087 0.00534 1.00000
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