Navigation

HEAS Data Platform · Materials Science Database

Zr4Al2C

Alexandria ALEX

Alex-ID: agm014584696 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Al2C
Alex-ID
agm014584696
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.65
ų
Cell a
5.9972
Å
Cell b
5.9972
Å
Cell c
8.1334
Å
α angle
57.35
°
β angle
122.65
°
γ angle
147.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Al2C
Zr
4.00 · 57.1%
Al
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.5350
eV/atom
Corrected total energy
-54.6524
eV
Raw total energy
-54.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.9105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Zr6C5 Zr4Al3 Zr3AlC

Computed at

2025-04-30 02:48:48

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: agm014584696).

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 agm014584696
data_agm014584696
_cell_length_a     5.99720
_cell_length_b     5.99720
_cell_length_c     8.13336
_cell_angle_alpha  57.35259
_cell_angle_beta   122.64741
_cell_angle_gamma  147.01856
_cell_volume       131.64945
_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
  Zr1 Zr 0.09584 0.90416 0.84118 1.00000
  Zr2 Zr 0.90416 0.09584 0.15882 1.00000
  Zr3 Zr 0.34993 0.65007 0.44926 1.00000
  Zr4 Zr 0.65007 0.34993 0.55074 1.00000
  Al1 Al 0.37603 0.62397 0.83615 1.00000
  Al2 Al 0.62397 0.37603 0.16385 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
Get direct link