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Sr5C4

Alexandria ALEX

Alex-ID: agm005504987 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr5C4
Alex-ID
agm005504987
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.60
ų
Cell a
7.0257
Å
Cell b
7.0257
Å
Cell c
7.0257
Å
α angle
98.90
°
β angle
98.90
°
γ angle
133.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5C4
Sr
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.6807
eV/atom
Formation energy
1.6606
eV/atom
Corrected total energy
-30.3976
eV
Raw total energy
-30.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
6.5056
Total magnetisation
1.9203
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

SrC6 Sr

Computed at

2023-03-19 12:13:20.410552

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: agm005504987).

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 agm005504987
data_agm005504987
_cell_length_a     7.02568
_cell_length_b     7.02568
_cell_length_c     7.02568
_cell_angle_alpha  98.89970
_cell_angle_beta   98.89970
_cell_angle_gamma  133.67681
_cell_volume       230.59797
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.29920 0.70080 0.00000 1.00000
  Sr3 Sr 0.70080 0.29920 0.00000 1.00000
  Sr4 Sr 0.70080 0.70080 0.40160 1.00000
  Sr5 Sr 0.29920 0.29920 0.59840 1.00000
  C1 C 0.26157 0.00000 0.26157 1.00000
  C2 C 0.73843 0.00000 0.73843 1.00000
  C3 C 0.00000 0.73843 0.73843 1.00000
  C4 C 0.00000 0.26157 0.26157 1.00000
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