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Al4C3

Alexandria ALEX

Alex-ID: agm005486084 · Space group: P1 (#1)

Basic Information

Formula
Al4C3
Alex-ID
agm005486084
Elements
2
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
80.25
ų
Cell a
4.4969
Å
Cell b
4.5404
Å
Cell c
5.0040
Å
α angle
90.60
°
β angle
111.83
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4C3
Al
4.00 · 57.1%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5792
eV/atom
Formation energy
0.4901
eV/atom
Corrected total energy
-39.2230
eV
Raw total energy
-39.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3835
eV
DOS at Fermi level
1.5261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_221_spg1

Decomposition

Al4C3

Computed at

2023-03-17 22:36:18.799170

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: agm005486084).

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 agm005486084
data_agm005486084
_cell_length_a     4.49689
_cell_length_b     4.54042
_cell_length_c     5.00398
_cell_angle_alpha  90.60038
_cell_angle_beta   111.83234
_cell_angle_gamma  119.38938
_cell_volume       80.24979
_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 0.07217 0.45840 0.96480 1.00000
  Al2 Al 0.20736 0.03130 0.65508 1.00000
  Al3 Al 0.63199 0.23656 0.29186 1.00000
  Al4 Al 0.52002 0.68887 0.63220 1.00000
  C1 C 0.05358 0.91931 0.99183 1.00000
  C2 C 0.64377 0.70973 0.28185 1.00000
  C3 C 0.91978 0.00610 0.19928 1.00000
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