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Zr2Zn3

Alexandria ALEX

Alex-ID: agm005408800 · Space group: R-3m (#166)

Basic Information

Formula
Zr2Zn3
Alex-ID
agm005408800
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
97.18
ų
Cell a
10.8370
Å
Cell b
10.8370
Å
Cell c
10.8370
Å
α angle
17.21
°
β angle
17.21
°
γ angle
17.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Zn3
Zr
2.00 · 40.0%
Zn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2876
eV/atom
Formation energy
0.0028
eV/atom
Corrected total energy
-20.9170
eV
Raw total energy
-20.9170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1075
eV
DOS at Fermi level
3.5012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

ZrZn ZrZn2

Computed at

2023-03-17 22:09:34.322288

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: agm005408800).

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 agm005408800
data_agm005408800
_cell_length_a     10.83700
_cell_length_b     10.83700
_cell_length_c     10.83700
_cell_angle_alpha  17.20673
_cell_angle_beta   17.20673
_cell_angle_gamma  17.20673
_cell_volume       97.17742
_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 0.59824 0.59824 0.59824 1.00000
  Zr2 Zr 0.40176 0.40176 0.40176 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.80459 0.80459 0.80459 1.00000
  Zn3 Zn 0.19541 0.19541 0.19541 1.00000
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