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Zr2ZnCo3

Alexandria ALEX

Alex-ID: agm005684812 · Space group: R-3m (#166)

Basic Information

Formula
Zr2ZnCo3
Alex-ID
agm005684812
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
86.43
ų
Cell a
5.0446
Å
Cell b
5.0446
Å
Cell c
4.8843
Å
α angle
90.02
°
β angle
121.08
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ZnCo3
Zr
2.00 · 33.3%
Zn
1.00 · 16.7%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.2557
eV/atom
Corrected total energy
-41.2800
eV
Raw total energy
-41.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2850
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ZrCo2 ZrZnCo

Computed at

2023-08-17 10:04:55.034576

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: agm005684812).

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 agm005684812
data_agm005684812
_cell_length_a     5.04462
_cell_length_b     5.04462
_cell_length_c     4.88426
_cell_angle_alpha  90.02382
_cell_angle_beta   121.08354
_cell_angle_gamma  119.98164
_cell_volume       86.42889
_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 0.75028 0.37504 0.12531 1.00000
  Zr2 Zr 0.24972 0.62496 0.87469 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
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