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Zr7Zn3

Alexandria ALEX

Alex-ID: agm005535682 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Zr7Zn3
Alex-ID
agm005535682
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
421.52
ų
Cell a
6.1658
Å
Cell b
8.8849
Å
Cell c
8.8849
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Zn3
Zr
14.00 · 70.0%
Zn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.0868
eV/atom
Corrected total energy
-129.0785
eV
Raw total energy
-129.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0685
eV
DOS at Fermi level
18.4458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

ZrZn Zr

Computed at

2023-05-28 04:45:10.076956

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: agm005535682).

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 agm005535682
data_agm005535682
_cell_length_a     6.16577
_cell_length_b     8.88487
_cell_length_c     8.88487
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.52173
_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 0.03139 0.66667 0.33333 1.00000
  Zr2 Zr 0.53139 0.33333 0.66667 1.00000
  Zr3 Zr 0.93293 0.87835 0.75671 1.00000
  Zr4 Zr 0.93293 0.87835 0.12165 1.00000
  Zr5 Zr 0.93293 0.24329 0.12165 1.00000
  Zr6 Zr 0.43293 0.12165 0.24329 1.00000
  Zr7 Zr 0.43293 0.12165 0.87835 1.00000
  Zr8 Zr 0.43293 0.75671 0.87835 1.00000
  Zr9 Zr 0.17283 0.46569 0.93138 1.00000
  Zr10 Zr 0.17283 0.46569 0.53431 1.00000
  Zr11 Zr 0.17283 0.06862 0.53431 1.00000
  Zr12 Zr 0.67283 0.53431 0.06862 1.00000
  Zr13 Zr 0.67283 0.53431 0.46569 1.00000
  Zr14 Zr 0.67283 0.93138 0.46569 1.00000
  Zn1 Zn 0.85311 0.20654 0.41308 1.00000
  Zn2 Zn 0.85311 0.20654 0.79346 1.00000
  Zn3 Zn 0.85311 0.58692 0.79346 1.00000
  Zn4 Zn 0.35311 0.79346 0.58692 1.00000
  Zn5 Zn 0.35311 0.79346 0.20654 1.00000
  Zn6 Zn 0.35311 0.41308 0.20654 1.00000
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