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Sc5Cu4Ir

Alexandria ALEX

Alex-ID: agm057238878 · Space group: Cmmm (#65)

Basic Information

Formula
Sc5Cu4Ir
Alex-ID
agm057238878
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
172.40
ų
Cell a
11.7655
Å
Cell b
11.7655
Å
Cell c
3.2486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.46
°

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
0.0169
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-61.2477
eV
Raw total energy
-61.2477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.5022
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB4C5_457_spg12

Decomposition

Sc3Cu2Ir ScCu

Computed at

2024-11-29 16:04:38.071593

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: agm057238878).

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 agm057238878
data_agm057238878
_cell_length_a     11.76555
_cell_length_b     11.76555
_cell_length_c     3.24864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.45825
_cell_volume       172.39628
_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 0.90166 0.09834 0.50000 1.00000
  Sc2 Sc 0.70034 0.29966 0.50000 1.00000
  Sc3 Sc 0.29966 0.70034 0.50000 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.09834 0.90166 0.50000 1.00000
  Cu1 Cu 0.60004 0.39996 0.00000 1.00000
  Cu2 Cu 0.20049 0.79951 0.00000 1.00000
  Cu3 Cu 0.79951 0.20049 0.00000 1.00000
  Cu4 Cu 0.39996 0.60004 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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