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Sc5Cu4Ir

Alexandria ALEX

Alex-ID: agm059579293 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Cu4Ir
Alex-ID
agm059579293
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.32
ų
Cell a
7.2911
Å
Cell b
7.2911
Å
Cell c
5.6501
Å
α angle
74.81
°
β angle
74.81
°
γ angle
36.65
°

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
0.0036
eV/atom
Formation energy
-0.4222
eV/atom
Corrected total energy
-61.3805
eV
Raw total energy
-61.3805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.8204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_170_spg12

Decomposition

Sc3Cu2Ir ScCu

Computed at

2024-10-02 03:43:12.234358

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: agm059579293).

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 agm059579293
data_agm059579293
_cell_length_a     7.29111
_cell_length_b     7.29111
_cell_length_c     5.65009
_cell_angle_alpha  74.81128
_cell_angle_beta   74.81128
_cell_angle_gamma  36.64888
_cell_volume       172.32445
_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 0.80209 0.80209 0.29669 1.00000
  Sc2 Sc 0.59801 0.59801 0.09865 1.00000
  Sc3 Sc 0.40199 0.40199 0.90135 1.00000
  Sc4 Sc 0.19791 0.19791 0.70331 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.79911 0.79911 0.80159 1.00000
  Cu2 Cu 0.59896 0.59896 0.59412 1.00000
  Cu3 Cu 0.40104 0.40104 0.40588 1.00000
  Cu4 Cu 0.20089 0.20089 0.19841 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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