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C

Alexandria ALEX

Alex-ID: agm005254174 · Space group: P6_3/mmc (#194)

Basic Information

Formula
C
Alex-ID
agm005254174
Elements
1
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
91.34
ų
Cell a
2.5234
Å
Cell b
2.5234
Å
Cell c
16.5638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C
C
16.00 · 100.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.1389
eV/atom
Corrected total energy
-145.3596
eV
Raw total energy
-145.3596
eV

Electronic Structure

Indirect band gap
4.3709
eV
Direct band gap
5.4134
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_618_spg194

Decomposition

C

Computed at

2023-05-07 02:03:35.106735

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: agm005254174).

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 agm005254174
data_agm005254174
_cell_length_a     2.52343
_cell_length_b     2.52343
_cell_length_c     16.56385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.34270
_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
  C1 C 0.00000 0.00000 0.95330 1.00000
  C2 C 0.66667 0.33333 0.29741 1.00000
  C3 C 0.33333 0.66667 0.79741 1.00000
  C4 C 0.66667 0.33333 0.20259 1.00000
  C5 C 0.33333 0.66667 0.07788 1.00000
  C6 C 0.33333 0.66667 0.32877 1.00000
  C7 C 0.33333 0.66667 0.42212 1.00000
  C8 C 0.66667 0.33333 0.67123 1.00000
  C9 C 0.33333 0.66667 0.70259 1.00000
  C10 C 0.00000 0.00000 0.45330 1.00000
  C11 C 0.00000 0.00000 0.04670 1.00000
  C12 C 0.33333 0.66667 0.17123 1.00000
  C13 C 0.66667 0.33333 0.82877 1.00000
  C14 C 0.00000 0.00000 0.54670 1.00000
  C15 C 0.66667 0.33333 0.57788 1.00000
  C16 C 0.66667 0.33333 0.92212 1.00000
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