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HEAS Data Platform · Materials Science Database

Sc4Cu2NiIr

Alexandria ALEX

Alex-ID: agm004797484 · Space group: R-3m (#166)

Basic Information

Formula
Sc4Cu2NiIr
Alex-ID
agm004797484
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.74
ų
Cell a
4.5655
Å
Cell b
4.5655
Å
Cell c
7.9162
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Cu2NiIr
Sc
4.00 · 50.0%
Cu
2.00 · 25.0%
Ni
1.00 · 12.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.5287
eV/atom
Corrected total energy
-52.5208
eV
Raw total energy
-52.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Sc3Cu2Ir ScNi

Computed at

2022-07-19 21:43:47.392245

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: agm004797484).

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 agm004797484
data_agm004797484
_cell_length_a     4.56555
_cell_length_b     4.56555
_cell_length_c     7.91616
_cell_angle_alpha  73.23967
_cell_angle_beta   73.23967
_cell_angle_gamma  60.00000
_cell_volume       134.74488
_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 0.37564 0.37564 0.87308 1.00000
  Sc2 Sc 0.87440 0.87440 0.37679 1.00000
  Sc3 Sc 0.12560 0.12560 0.62321 1.00000
  Sc4 Sc 0.62436 0.62436 0.12692 1.00000
  Cu1 Cu 0.74894 0.74894 0.75318 1.00000
  Cu2 Cu 0.25106 0.25106 0.24682 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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