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Al4ZnCr

Alexandria ALEX

Alex-ID: agm005778741 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Al4ZnCr
Alex-ID
agm005778741
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
176.25
ų
Cell a
4.6005
Å
Cell b
4.8570
Å
Cell c
8.9560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4ZnCr
Al
8.00 · 66.7%
Zn
2.00 · 16.7%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
0.0254
eV/atom
Corrected total energy
-51.4633
eV
Raw total energy
-51.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.0426
Total magnetisation
0.6633
μB

Additional Information

Prototype ID

ABC4_1189_spg36

Decomposition

Al3Zn4 Al45Cr7 Al3Cr

Computed at

2023-07-26 21:58:04.078999

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: agm005778741).

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 agm005778741
data_agm005778741
_cell_length_a     4.60049
_cell_length_b     4.85701
_cell_length_c     8.95603
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99997
_cell_angle_gamma  118.26819
_cell_volume       176.25295
_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 0.00200 0.00400 0.79803 1.00000
  Al2 Al 0.99800 0.99600 0.29803 1.00000
  Al3 Al 0.49865 0.99729 0.05762 1.00000
  Al4 Al 0.50135 0.00271 0.55762 1.00000
  Al5 Al 0.16735 0.33471 0.54640 1.00000
  Al6 Al 0.83265 0.66529 0.04640 1.00000
  Al7 Al 0.32358 0.64716 0.80427 1.00000
  Al8 Al 0.67642 0.35285 0.30427 1.00000
  Zn1 Zn 0.33295 0.66590 0.30792 1.00000
  Zn2 Zn 0.66705 0.33410 0.80792 1.00000
  Cr1 Cr 0.16282 0.32566 0.05235 1.00000
  Cr2 Cr 0.83718 0.67434 0.55235 1.00000
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