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Zr(Ni2Pt)4

Alexandria ALEX

Alex-ID: agm098030728 · Space group: Pm (#6)

Basic Information

Formula
Zr(Ni2Pt)4
Alex-ID
agm098030728
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
179.01
ų
Cell a
4.2443
Å
Cell b
6.9583
Å
Cell c
6.9356
Å
α angle
119.08
°
β angle
89.98
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Ni2Pt)4
Zr
1.00 · 7.7%
Ni
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2347
eV/atom
Formation energy
-0.0949
eV/atom
Corrected total energy
-80.4052
eV
Raw total energy
-80.4052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
20.2792
Total magnetisation
3.6374
μB

Additional Information

Prototype ID

AB4C8_203_spg12

Decomposition

Ni3Pt ZrPt3 Ni

Computed at

2025-06-17 11:18:43

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: agm098030728).

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 agm098030728
data_agm098030728
_cell_length_a     4.24427
_cell_length_b     6.95827
_cell_length_c     6.93564
_cell_angle_alpha  119.08127
_cell_angle_beta   89.98164
_cell_angle_gamma  90.01412
_cell_volume       179.00597
_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 0.30776 0.06876 0.91688 1.00000
  Ni1 Ni 0.30773 0.94433 0.21709 1.00000
  Ni2 Ni 0.80737 0.54015 0.27842 1.00000
  Ni3 Ni 0.30774 0.21686 0.61375 1.00000
  Ni4 Ni 0.80767 0.81752 0.69394 1.00000
  Ni5 Ni 0.80756 0.13864 0.16031 1.00000
  Ni6 Ni 0.30753 0.76407 0.47192 1.00000
  Ni7 Ni 0.30781 0.62917 0.74013 1.00000
  Ni8 Ni 0.80762 0.27351 0.85762 1.00000
  Pt1 Pt 0.80781 0.71917 0.99876 1.00000
  Pt2 Pt 0.30766 0.50245 0.04922 1.00000
  Pt3 Pt 0.80798 0.40746 0.55787 1.00000
  Pt4 Pt 0.80778 0.97793 0.44408 1.00000
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