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ZrAlCr

Alexandria ALEX

Alex-ID: agm002196864 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
ZrAlCr
Alex-ID
agm002196864
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
158.75
ų
Cell a
3.1428
Å
Cell b
7.6371
Å
Cell c
7.6371
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlCr
Cr
3.00 · 33.3%
Al
3.00 · 33.3%
Zr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
-0.1007
eV/atom
Corrected total energy
-66.6571
eV
Raw total energy
-66.6571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2475
Total magnetisation
8.6244
μB

Additional Information

Prototype ID

ABC_62_spg189

Decomposition

Zr6Al7 Zr4Al3 Cr

Computed at

2018-07-06 05:14:20

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: agm002196864).

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 agm002196864
data_agm002196864
_cell_length_a     3.14282
_cell_length_b     7.63708
_cell_length_c     7.63708
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.74708
_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 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.66667 0.33333 1.00000
  Cr3 Cr 0.00000 0.33333 0.66667 1.00000
  Al1 Al 0.00000 0.71159 0.71159 1.00000
  Al2 Al 0.00000 0.28841 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.28841 1.00000
  Zr1 Zr 0.50000 0.37746 0.37746 1.00000
  Zr2 Zr 0.50000 0.62254 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.62254 1.00000
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