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C

Alexandria ALEX

Alex-ID: agm005267115 · Space group: R-3m (#166)

Basic Information

Formula
C
Alex-ID
agm005267115
Elements
1
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
57.12
ų
Cell a
10.4702
Å
Cell b
10.4702
Å
Cell c
10.4702
Å
α angle
13.84
°
β angle
13.84
°
γ angle
13.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C
C
10.00 · 100.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
0.1504
eV/atom
Corrected total energy
-90.7344
eV
Raw total energy
-90.7344
eV

Electronic Structure

Indirect band gap
4.4626
eV
Direct band gap
5.3343
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_616_spg166

Decomposition

C

Computed at

2023-04-21 04:55:09.557527

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: agm005267115).

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 agm005267115
data_agm005267115
_cell_length_a     10.47017
_cell_length_b     10.47017
_cell_length_c     10.47017
_cell_angle_alpha  13.83514
_cell_angle_beta   13.83514
_cell_angle_gamma  13.83514
_cell_volume       57.11641
_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 0.42533 0.42533 0.42533 1.00000
  C2 C 0.15837 0.15837 0.15837 1.00000
  C3 C 0.89133 0.89133 0.89133 1.00000
  C4 C 0.97517 0.97517 0.97517 1.00000
  C5 C 0.10867 0.10867 0.10867 1.00000
  C6 C 0.02483 0.02483 0.02483 1.00000
  C7 C 0.57467 0.57467 0.57467 1.00000
  C8 C 0.62516 0.62516 0.62516 1.00000
  C9 C 0.84163 0.84163 0.84163 1.00000
  C10 C 0.37484 0.37484 0.37484 1.00000
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