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AlC

Alexandria ALEX

Alex-ID: agm002043783 · Space group: C2/m (#12)

Basic Information

Formula
AlC
Alex-ID
agm002043783
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.77
ų
Cell a
4.1817
Å
Cell b
3.5019
Å
Cell c
6.0550
Å
α angle
90.00
°
β angle
109.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlC
C
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3043
eV/atom
Formation energy
0.2264
eV/atom
Corrected total energy
-50.0667
eV
Raw total energy
-50.0667
eV

Electronic Structure

Indirect band gap
0.6496
eV
Direct band gap
0.6496
eV
DOS at Fermi level
-0.0108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_737_spg12

Decomposition

Al4C3 C

Computed at

2021-10-06 07:33:50

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: agm002043783).

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 agm002043783
data_agm002043783
_cell_length_a     4.18167
_cell_length_b     3.50189
_cell_length_c     6.05504
_cell_angle_alpha  90.00000
_cell_angle_beta   109.14040
_cell_angle_gamma  90.00000
_cell_volume       83.76673
_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 0.18442 0.00000 0.61333 1.00000
  C2 C 0.81558 0.00000 0.38667 1.00000
  C3 C 0.18442 0.50000 0.11333 1.00000
  C4 C 0.81558 0.50000 0.88667 1.00000
  Al1 Al 0.26995 0.00000 0.29311 1.00000
  Al2 Al 0.73005 0.00000 0.70689 1.00000
  Al3 Al 0.26995 0.50000 0.79311 1.00000
  Al4 Al 0.73005 0.50000 0.20689 1.00000
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