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Zr3(ScNi2)2

Alexandria ALEX

Alex-ID: agm005682637 · Space group: P2_1/c (#14)

Basic Information

Formula
Zr3(ScNi2)2
Alex-ID
agm005682637
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
320.87
ų
Cell a
6.5633
Å
Cell b
7.8367
Å
Cell c
6.6135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ScNi2)2
Zr
6.00 · 33.3%
Sc
4.00 · 22.2%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.3587
eV/atom
Corrected total energy
-129.3426
eV
Raw total energy
-129.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
19.0428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Zr2Ni ScNi ZrNi

Computed at

2023-06-28 06:51:01.510800

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: agm005682637).

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 agm005682637
data_agm005682637
_cell_length_a     6.56334
_cell_length_b     7.83675
_cell_length_c     6.61354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.39064
_cell_volume       320.87324
_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 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.72491 0.23198 0.82642 1.00000
  Zr4 Zr 0.77509 0.76802 0.32642 1.00000
  Zr5 Zr 0.27509 0.76802 0.17358 1.00000
  Zr6 Zr 0.22491 0.23198 0.67358 1.00000
  Sc1 Sc 0.56614 0.18904 0.31765 1.00000
  Sc2 Sc 0.93386 0.81096 0.81765 1.00000
  Sc3 Sc 0.43386 0.81096 0.68235 1.00000
  Sc4 Sc 0.06614 0.18904 0.18235 1.00000
  Ni1 Ni 0.84130 0.06657 0.53169 1.00000
  Ni2 Ni 0.65870 0.93343 0.03169 1.00000
  Ni3 Ni 0.15870 0.93343 0.46831 1.00000
  Ni4 Ni 0.34130 0.06657 0.96831 1.00000
  Ni5 Ni 0.87306 0.49664 0.12696 1.00000
  Ni6 Ni 0.62694 0.50336 0.62696 1.00000
  Ni7 Ni 0.12694 0.50336 0.87304 1.00000
  Ni8 Ni 0.37306 0.49664 0.37304 1.00000
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