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Zr2Ni7

Alexandria ALEX

Alex-ID: agm007808729 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr2Ni7
Alex-ID
agm007808729
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.32
ų
Cell a
4.7440
Å
Cell b
4.7440
Å
Cell c
6.2958
Å
α angle
82.19
°
β angle
82.19
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ni7
Zr
2.00 · 22.2%
Ni
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4223
eV/atom
Corrected total energy
-61.3842
eV
Raw total energy
-61.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
9.1665
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Zr2Ni7

Computed at

2024-10-27 06:26:09.911983

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: agm007808729).

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 agm007808729
data_agm007808729
_cell_length_a     4.74403
_cell_length_b     4.74403
_cell_length_c     6.29579
_cell_angle_alpha  82.18633
_cell_angle_beta   82.18633
_cell_angle_gamma  120.56738
_cell_volume       117.32338
_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 0.10672 0.10672 0.22830 1.00000
  Zr2 Zr 0.89328 0.89328 0.77170 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.54007 0.20819 0.84370 1.00000
  Ni4 Ni 0.20819 0.54007 0.84370 1.00000
  Ni5 Ni 0.45993 0.79181 0.15630 1.00000
  Ni6 Ni 0.79181 0.45993 0.15630 1.00000
  Ni7 Ni 0.50000 0.50000 0.50000 1.00000
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