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Sc5Cu4Ir

Alexandria ALEX

Alex-ID: agm003642829 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc5Cu4Ir
Alex-ID
agm003642829
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.19
ų
Cell a
3.2394
Å
Cell b
3.2394
Å
Cell c
16.4090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cu4Ir
Sc
5.00 · 50.0%
Cu
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-61.2215
eV
Raw total energy
-61.2215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
5.3285
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sc3Cu2Ir ScCu

Computed at

2022-04-08 00:45:54.906438

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: agm003642829).

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 agm003642829
data_agm003642829
_cell_length_a     3.23941
_cell_length_b     3.23941
_cell_length_c     16.40902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.19255
_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 0.50000 0.50000 0.09862 1.00000
  Sc2 Sc 0.50000 0.50000 0.29878 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.70122 1.00000
  Sc5 Sc 0.50000 0.50000 0.90138 1.00000
  Cu1 Cu 0.00000 0.00000 0.20026 1.00000
  Cu2 Cu 0.00000 0.00000 0.40086 1.00000
  Cu3 Cu 0.00000 0.00000 0.59914 1.00000
  Cu4 Cu 0.00000 0.00000 0.79974 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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