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Sc3Zn2Cu

Alexandria ALEX

Alex-ID: agm017713086 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3Zn2Cu
Alex-ID
agm017713086
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.28
ų
Cell a
7.4140
Å
Cell b
7.4140
Å
Cell c
6.6672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn2Cu
Sc
6.00 · 50.0%
Zn
4.00 · 33.3%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3267
eV/atom
Corrected total energy
-55.3419
eV
Raw total energy
-55.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
9.9903
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

ScZn ScCu

Computed at

2025-02-03 02:43:59

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: agm017713086).

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 agm017713086
data_agm017713086
_cell_length_a     7.41397
_cell_length_b     7.41397
_cell_length_c     6.66717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05235
_cell_volume       220.28237
_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 0.83114 0.16886 0.25728 1.00000
  Sc2 Sc 0.50000 0.50000 0.74610 1.00000
  Sc3 Sc 0.16886 0.83114 0.74272 1.00000
  Sc4 Sc 0.83114 0.16886 0.74272 1.00000
  Sc5 Sc 0.16886 0.83114 0.25728 1.00000
  Sc6 Sc 0.50000 0.50000 0.25390 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Zn3 Zn 0.33393 0.66607 0.00000 1.00000
  Zn4 Zn 0.66607 0.33393 0.00000 1.00000
  Cu1 Cu 0.33854 0.66146 0.50000 1.00000
  Cu2 Cu 0.66146 0.33854 0.50000 1.00000
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