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AlZn2C

Alexandria ALEX

Alex-ID: agm002806497 · Space group: I-42d (#122)

Basic Information

Formula
AlZn2C
Alex-ID
agm002806497
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
144.98
ų
Cell a
5.6365
Å
Cell b
5.6365
Å
Cell c
6.0588
Å
α angle
62.28
°
β angle
62.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2C
C
2.00 · 25.0%
Zn
4.00 · 50.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8867
eV/atom
Formation energy
0.8477
eV/atom
Corrected total energy
-24.2698
eV
Raw total energy
-24.2698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

C Zn Al4C3

Computed at

2016-12-14 04:11:45

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: agm002806497).

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 agm002806497
data_agm002806497
_cell_length_a     5.63649
_cell_length_b     5.63649
_cell_length_c     6.05876
_cell_angle_alpha  62.27996
_cell_angle_beta   62.27996
_cell_angle_gamma  90.00000
_cell_volume       144.97557
_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 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.49576 0.12500 0.25000 1.00000
  Zn2 Zn 0.25424 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.50424 0.75000 1.00000
  Zn4 Zn 0.87500 0.74576 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
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