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Al6C3N2

Alexandria ALEX

Alex-ID: agm005508618 · Space group: Pm (#6)

Basic Information

Formula
Al6C3N2
Alex-ID
agm005508618
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
130.97
ų
Cell a
3.4781
Å
Cell b
4.1832
Å
Cell c
9.2078
Å
α angle
77.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6C3N2
Al
6.00 · 54.5%
C
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4520
eV/atom
Formation energy
-0.1850
eV/atom
Corrected total energy
-68.0843
eV
Raw total energy
-68.0843
eV

Electronic Structure

Indirect band gap
0.4819
eV
Direct band gap
0.5945
eV
DOS at Fermi level
-0.0802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_111_spg6

Decomposition

Al4C3 AlN

Computed at

2023-03-15 10:27:16.971774

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: agm005508618).

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 agm005508618
data_agm005508618
_cell_length_a     3.47810
_cell_length_b     4.18319
_cell_length_c     9.20783
_cell_angle_alpha  77.86167
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.97465
_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
  Al1 Al 0.50000 0.27510 0.74853 1.00000
  Al2 Al 0.50000 0.07614 0.39390 1.00000
  Al3 Al 0.00000 0.51304 0.51333 1.00000
  Al4 Al 0.50000 0.62640 0.14445 1.00000
  Al5 Al 0.00000 0.75788 0.83475 1.00000
  Al6 Al 0.00000 0.16095 0.06397 1.00000
  C1 C 0.50000 0.10210 0.18285 1.00000
  C2 C 0.50000 0.70382 0.57749 1.00000
  C3 C 0.00000 0.26207 0.83717 1.00000
  N1 N 0.00000 0.66528 0.05249 1.00000
  N2 N 0.50000 0.83054 0.71589 1.00000
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