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HEAS Data Platform · Materials Science Database

Sc4ZnNi2Ir

Alexandria ALEX

Alex-ID: agm048148366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4ZnNi2Ir
Alex-ID
agm048148366
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
135.28
ų
Cell a
4.5537
Å
Cell b
4.5537
Å
Cell c
6.5238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4ZnNi2Ir
Sc
4.00 · 50.0%
Zn
1.00 · 12.5%
Ni
2.00 · 25.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-0.5985
eV/atom
Corrected total energy
-51.8208
eV
Raw total energy
-51.8208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2062
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_1019_spg5

Decomposition

Sc8Ni5Ir3 ScNi Sc3Zn2Ir

Computed at

2025-02-28 19:16:23

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: agm048148366).

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 agm048148366
data_agm048148366
_cell_length_a     4.55371
_cell_length_b     4.55371
_cell_length_c     6.52378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.27899
_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
  Sc1 Sc 0.00000 0.50000 0.24433 1.00000
  Sc2 Sc 0.00000 0.50000 0.75567 1.00000
  Sc3 Sc 0.50000 0.00000 0.24433 1.00000
  Sc4 Sc 0.50000 0.00000 0.75567 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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