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C

Alexandria ALEX

Alex-ID: agm005267356 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
C
Alex-ID
agm005267356
Elements
1
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
436.01
ų
Cell a
8.2738
Å
Cell b
8.2738
Å
Cell c
8.2738
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C
C
29.00 · 100.0%

Energy & Stability

Energy above hull
1.9082
eV/atom
Formation energy
1.9082
eV/atom
Corrected total energy
-212.1552
eV
Raw total energy
-212.1552
eV

Electronic Structure

Indirect band gap
0.4074
eV
Direct band gap
0.4074
eV
DOS at Fermi level
1.1715
Total magnetisation
2.0163
μB

Additional Information

Prototype ID

A_384_spg217

Decomposition

C

Computed at

2023-05-12 11:00:06.832901

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: agm005267356).

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 agm005267356
data_agm005267356
_cell_length_a     8.27383
_cell_length_b     8.27383
_cell_length_c     8.27383
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       436.01180
_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 0.00000 1.00000
  C2 C 0.26443 0.00000 0.35801 1.00000
  C3 C 0.73557 0.73557 0.09358 1.00000
  C4 C 0.00000 0.26443 0.35801 1.00000
  C5 C 0.35801 0.00000 0.26443 1.00000
  C6 C 0.35801 0.26443 0.00000 1.00000
  C7 C 0.09358 0.73557 0.73557 1.00000
  C8 C 0.73557 0.09358 0.73557 1.00000
  C9 C 0.26443 0.35801 0.00000 1.00000
  C10 C 0.00000 0.35801 0.26443 1.00000
  C11 C 0.64199 0.90642 0.64199 1.00000
  C12 C 0.64199 0.64199 0.90642 1.00000
  C13 C 0.90642 0.64199 0.64199 1.00000
  C14 C 0.00000 0.00000 0.82171 1.00000
  C15 C 0.82171 0.00000 0.00000 1.00000
  C16 C 0.00000 0.82171 0.00000 1.00000
  C17 C 0.17829 0.17829 0.17829 1.00000
  C18 C 0.10715 0.00000 0.37953 1.00000
  C19 C 0.89285 0.89285 0.27237 1.00000
  C20 C 0.00000 0.10715 0.37953 1.00000
  C21 C 0.37953 0.00000 0.10715 1.00000
  C22 C 0.37953 0.10715 0.00000 1.00000
  C23 C 0.27237 0.89285 0.89285 1.00000
  C24 C 0.89285 0.27237 0.89285 1.00000
  C25 C 0.10715 0.37953 0.00000 1.00000
  C26 C 0.00000 0.37953 0.10715 1.00000
  C27 C 0.62047 0.72763 0.62047 1.00000
  C28 C 0.62047 0.62047 0.72763 1.00000
  C29 C 0.72763 0.62047 0.62047 1.00000
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