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ZrZnCo

Alexandria ALEX

Alex-ID: agm069040643 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrZnCo
Alex-ID
agm069040643
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.63
ų
Cell a
7.3884
Å
Cell b
7.3884
Å
Cell c
7.3884
Å
α angle
150.99
°
β angle
150.99
°
γ angle
41.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZnCo
Zr
2.00 · 33.3%
Zn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.2726
eV/atom
Corrected total energy
-35.5362
eV
Raw total energy
-35.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_506_spg12

Decomposition

ZrZnCo

Computed at

2025-04-15 17:04:03

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: agm069040643).

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 agm069040643
data_agm069040643
_cell_length_a     7.38844
_cell_length_b     7.38844
_cell_length_c     7.38844
_cell_angle_alpha  150.99317
_cell_angle_beta   150.99317
_cell_angle_gamma  41.48546
_cell_volume       94.62648
_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 0.32372 0.32372 0.00000 1.00000
  Zr2 Zr 0.67628 0.67628 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.86889 0.86889 0.00000 1.00000
  Co2 Co 0.13111 0.13111 0.00000 1.00000
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