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Zr8ZnNi4

Alexandria ALEX

Alex-ID: agm097465643 · Space group: Pm (#6)

Basic Information

Formula
Zr8ZnNi4
Alex-ID
agm097465643
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
246.50
ų
Cell a
4.5070
Å
Cell b
8.3787
Å
Cell c
7.9573
Å
α angle
55.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8ZnNi4
Zr
8.00 · 61.5%
Zn
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-95.1861
eV
Raw total energy
-95.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
11.2069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1220_spg6

Decomposition

Zr2Ni ZrZn ZrNi

Computed at

2025-06-22 08:42:59

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: agm097465643).

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 agm097465643
data_agm097465643
_cell_length_a     4.50699
_cell_length_b     8.37870
_cell_length_c     7.95731
_cell_angle_alpha  55.11613
_cell_angle_beta   90.00161
_cell_angle_gamma  89.99511
_cell_volume       246.49577
_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 0.30782 0.27570 0.09275 1.00000
  Zr2 Zr 0.30741 0.60050 0.15001 1.00000
  Zr3 Zr 0.30779 0.70826 0.66992 1.00000
  Zr4 Zr 0.30736 0.13112 0.61114 1.00000
  Zr5 Zr 0.80754 0.73470 0.34633 1.00000
  Zr6 Zr 0.80746 0.31124 0.33993 1.00000
  Zr7 Zr 0.80766 0.33160 0.75392 1.00000
  Zr8 Zr 0.80730 0.87887 0.88742 1.00000
  Zn1 Zn 0.30741 0.98113 0.04312 1.00000
  Ni1 Ni 0.80811 0.10202 0.14190 1.00000
  Ni2 Ni 0.80828 0.53354 0.91442 1.00000
  Ni3 Ni 0.30792 0.48411 0.52332 1.00000
  Ni4 Ni 0.80793 0.92721 0.52580 1.00000
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