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Al2Zn2Cr

Alexandria ALEX

Alex-ID: agm002953377 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Zn2Cr
Alex-ID
agm002953377
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
145.65
ų
Cell a
7.0267
Å
Cell b
7.0267
Å
Cell c
2.9500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn2Cr
Cr
2.00 · 20.0%
Zn
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3959
eV/atom
Formation energy
0.3093
eV/atom
Corrected total energy
-36.2489
eV
Raw total energy
-36.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Al3Cr4 Al3Cr Zn

Computed at

2017-07-02 20:47:58

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: agm002953377).

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 agm002953377
data_agm002953377
_cell_length_a     7.02666
_cell_length_b     7.02666
_cell_length_c     2.94996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.65117
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.37556 0.87556 0.00000 1.00000
  Zn2 Zn 0.87556 0.62444 0.00000 1.00000
  Zn3 Zn 0.62444 0.12444 0.00000 1.00000
  Zn4 Zn 0.12444 0.37556 0.00000 1.00000
  Al1 Al 0.17802 0.67802 0.50000 1.00000
  Al2 Al 0.67802 0.82198 0.50000 1.00000
  Al3 Al 0.82198 0.32198 0.50000 1.00000
  Al4 Al 0.32198 0.17802 0.50000 1.00000
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