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HEAS Data Platform · Materials Science Database

Al7C6

Alexandria ALEX

Alex-ID: agm005515230 · Space group: R-3m (#166)

Basic Information

Formula
Al7C6
Alex-ID
agm005515230
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.13
ų
Cell a
7.3972
Å
Cell b
7.3972
Å
Cell c
7.3972
Å
α angle
42.33
°
β angle
42.33
°
γ angle
42.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7C6
C
6.00 · 46.2%
Al
7.00 · 53.8%

Energy & Stability

Energy above hull
0.8667
eV/atom
Formation energy
0.7828
eV/atom
Corrected total energy
-71.3859
eV
Raw total energy
-71.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7745
Total magnetisation
0.0194
μB

Additional Information

Prototype ID

A6B7_10_spg166

Decomposition

Al4C3 C

Computed at

2023-05-22 11:05:16

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: agm005515230).

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 agm005515230
data_agm005515230
_cell_length_a     7.39716
_cell_length_b     7.39716
_cell_length_c     7.39716
_cell_angle_alpha  42.32861
_cell_angle_beta   42.32861
_cell_angle_gamma  42.32861
_cell_volume       166.12927
_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 0.11844 0.11844 0.11844 1.00000
  C2 C 0.88156 0.88156 0.88156 1.00000
  C3 C 0.18662 0.18662 0.18662 1.00000
  C4 C 0.81338 0.81338 0.81338 1.00000
  C5 C 0.33301 0.33301 0.33301 1.00000
  C6 C 0.66699 0.66699 0.66699 1.00000
  Al1 Al 0.57197 0.06191 0.57197 1.00000
  Al2 Al 0.57197 0.57197 0.06191 1.00000
  Al3 Al 0.06191 0.57197 0.57197 1.00000
  Al4 Al 0.42803 0.93809 0.42803 1.00000
  Al5 Al 0.93809 0.42803 0.42803 1.00000
  Al6 Al 0.42803 0.42803 0.93809 1.00000
  Al7 Al 0.50000 0.50000 0.50000 1.00000
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