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Zr2AlCo2

Alexandria ALEX

Alex-ID: agm034228539 · Space group: C2/c (#15)

Basic Information

Formula
Zr2AlCo2
Alex-ID
agm034228539
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.87
ų
Cell a
5.1845
Å
Cell b
5.1845
Å
Cell c
7.3484
Å
α angle
76.47
°
β angle
103.53
°
γ angle
121.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlCo2
Zr
4.00 · 40.0%
Al
2.00 · 20.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-74.7100
eV
Raw total energy
-74.7100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
9.5606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1005_spg70

Decomposition

Zr2AlCo2

Computed at

2024-12-02 19:46:40

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: agm034228539).

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 agm034228539
data_agm034228539
_cell_length_a     5.18451
_cell_length_b     5.18451
_cell_length_c     7.34843
_cell_angle_alpha  76.47495
_cell_angle_beta   103.52505
_cell_angle_gamma  121.72653
_cell_volume       161.86961
_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 0.48930 0.19434 0.14773 1.00000
  Zr2 Zr 0.19434 0.48930 0.35227 1.00000
  Zr3 Zr 0.51070 0.80566 0.85227 1.00000
  Zr4 Zr 0.80566 0.51070 0.64773 1.00000
  Al1 Al 0.84406 0.84406 0.25000 1.00000
  Al2 Al 0.15594 0.15594 0.75000 1.00000
  Co1 Co 0.71759 0.99458 0.49348 1.00000
  Co2 Co 0.99458 0.71759 0.00652 1.00000
  Co3 Co 0.28241 0.00542 0.50652 1.00000
  Co4 Co 0.00542 0.28241 0.99348 1.00000
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