Navigation

HEAS Data Platform · Materials Science Database

Zr(Al3Cr4)2

Alexandria ALEX

Alex-ID: agm072138671 · Space group: P-1 (#2)

Basic Information

Formula
Zr(Al3Cr4)2
Alex-ID
agm072138671
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.45
ų
Cell a
4.8692
Å
Cell b
6.7479
Å
Cell c
7.0784
Å
α angle
117.01
°
β angle
93.22
°
γ angle
85.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Al3Cr4)2
Zr
1.00 · 6.7%
Al
6.00 · 40.0%
Cr
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-108.0626
eV
Raw total energy
-108.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
11.1087
Total magnetisation
0.1576
μB

Additional Information

Prototype ID

AB6C8_84_spg148

Decomposition

AlCr2 ZrAl2

Computed at

2024-10-05 04:10:37.823206

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: agm072138671).

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 agm072138671
data_agm072138671
_cell_length_a     4.86920
_cell_length_b     6.74789
_cell_length_c     7.07844
_cell_angle_alpha  117.00682
_cell_angle_beta   93.22210
_cell_angle_gamma  85.21856
_cell_volume       206.44798
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.99787 0.62839 0.24247 1.00000
  Al2 Al 0.15377 0.83138 0.97727 1.00000
  Al3 Al 0.64953 0.95050 0.20913 1.00000
  Al4 Al 0.00213 0.37161 0.75753 1.00000
  Al5 Al 0.84623 0.16862 0.02273 1.00000
  Al6 Al 0.35047 0.04950 0.79087 1.00000
  Cr1 Cr 0.67809 0.70952 0.76864 1.00000
  Cr2 Cr 0.32191 0.29048 0.23136 1.00000
  Cr3 Cr 0.77075 0.42452 0.41910 1.00000
  Cr4 Cr 0.85744 0.91476 0.61262 1.00000
  Cr5 Cr 0.46331 0.76186 0.42003 1.00000
  Cr6 Cr 0.22925 0.57548 0.58090 1.00000
  Cr7 Cr 0.14256 0.08524 0.38738 1.00000
  Cr8 Cr 0.53669 0.23814 0.57997 1.00000
Get direct link