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HEAS Data Platform · Materials Science Database

ZrScNi

Alexandria ALEX

Alex-ID: agm005677434 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
ZrScNi
Alex-ID
agm005677434
Elements
3
Sites
6
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
111.77
ų
Cell a
5.1284
Å
Cell b
5.1284
Å
Cell c
5.4950
Å
α angle
104.24
°
β angle
104.24
°
γ angle
118.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScNi
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.3012
eV/atom
Corrected total energy
-43.1340
eV
Raw total energy
-43.1340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
8.1964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7631_spg46

Decomposition

Zr5Sc Zr2Ni ScNi

Computed at

2023-06-18 09:45:54.926155

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: agm005677434).

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 agm005677434
data_agm005677434
_cell_length_a     5.12842
_cell_length_b     5.12842
_cell_length_c     5.49497
_cell_angle_alpha  104.23674
_cell_angle_beta   104.23673
_cell_angle_gamma  118.22831
_cell_volume       111.76923
_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 0.33127 0.66873 0.00000 1.00000
  Zr2 Zr 0.66873 0.33127 1.00000 1.00000
  Sc1 Sc 0.15823 0.15823 0.31645 1.00000
  Sc2 Sc 0.84177 0.84177 0.68355 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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