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Sc3(ZnCu)2

Alexandria ALEX

Alex-ID: agm010053066 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3(ZnCu)2
Alex-ID
agm010053066
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.98
ų
Cell a
10.0831
Å
Cell b
10.0831
Å
Cell c
3.2700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(ZnCu)2
Sc
3.00 · 42.9%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-31.7139
eV
Raw total energy
-31.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5900
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

ScZnCu ScZn ScCu

Computed at

2024-05-15 13:24:40.162527

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: agm010053066).

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 agm010053066
data_agm010053066
_cell_length_a     10.08313
_cell_length_b     10.08313
_cell_length_c     3.26997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.10412
_cell_volume       123.97986
_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 0.66016 0.33984 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.33984 0.66016 0.50000 1.00000
  Zn1 Zn 0.92113 0.07887 0.00000 1.00000
  Zn2 Zn 0.07887 0.92113 0.00000 1.00000
  Cu1 Cu 0.78597 0.21403 0.00000 1.00000
  Cu2 Cu 0.21403 0.78597 0.00000 1.00000
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