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Sc5Cu4

Alexandria ALEX

Alex-ID: agm005504497 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Cu4
Alex-ID
agm005504497
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
160.79
ų
Cell a
6.4345
Å
Cell b
6.4345
Å
Cell c
6.4345
Å
α angle
96.70
°
β angle
96.70
°
γ angle
140.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Cu4
Sc
5.00 · 55.6%
Cu
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2810
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-47.8043
eV
Raw total energy
-47.8043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2868
Total magnetisation
1.5276
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Sc2Cu ScCu

Computed at

2023-03-19 15:08:58.781011

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: agm005504497).

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 agm005504497
data_agm005504497
_cell_length_a     6.43450
_cell_length_b     6.43450
_cell_length_c     6.43450
_cell_angle_alpha  96.70317
_cell_angle_beta   96.70317
_cell_angle_gamma  140.04495
_cell_volume       160.78770
_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 0.00000 0.00000 1.00000
  Sc2 Sc 0.67610 0.32390 0.00000 1.00000
  Sc3 Sc 0.32390 0.67610 0.00000 1.00000
  Sc4 Sc 0.32390 0.32390 0.64780 1.00000
  Sc5 Sc 0.67610 0.67610 0.35220 1.00000
  Cu1 Cu 0.65150 0.00000 0.65150 1.00000
  Cu2 Cu 0.34850 0.00000 0.34850 1.00000
  Cu3 Cu 0.00000 0.34850 0.34850 1.00000
  Cu4 Cu 0.00000 0.65150 0.65150 1.00000
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