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Zr(Al3Co)2

Alexandria ALEX

Alex-ID: agm005503283 · Space group: P-62m (#189)

Basic Information

Formula
Zr(Al3Co)2
Alex-ID
agm005503283
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
137.29
ų
Cell a
7.5207
Å
Cell b
7.5207
Å
Cell c
2.8028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Al3Co)2
Zr
1.00 · 11.1%
Al
6.00 · 66.7%
Co
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4755
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-45.8590
eV
Raw total energy
-45.8590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
5.3790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_95_spg189

Decomposition

ZrAl3 Zr2(Al3Co)3 Al5Co2

Computed at

2023-03-19 11:41:38.430634

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: agm005503283).

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 agm005503283
data_agm005503283
_cell_length_a     7.52074
_cell_length_b     7.52074
_cell_length_c     2.80278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.29084
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.37583 0.00000 1.00000
  Al2 Al 0.62417 0.62417 0.00000 1.00000
  Al3 Al 0.37583 0.00000 0.00000 1.00000
  Al4 Al 0.00000 0.67485 0.50000 1.00000
  Al5 Al 0.32515 0.32515 0.50000 1.00000
  Al6 Al 0.67485 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.50000 1.00000
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