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Sc3(ZnCu)4

Alexandria ALEX

Alex-ID: agm005708318 · Space group: P-1 (#2)

Basic Information

Formula
Sc3(ZnCu)4
Alex-ID
agm005708318
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.83
ų
Cell a
3.1240
Å
Cell b
3.9593
Å
Cell c
14.4401
Å
α angle
97.72
°
β angle
83.47
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(ZnCu)4
Sc
3.00 · 27.3%
Zn
4.00 · 36.4%
Cu
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-42.4508
eV
Raw total energy
-42.4508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5396
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_111_spg12

Decomposition

ScZnCu ScZnCu4 ScZn2

Computed at

2023-07-02 02:14:06.697771

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: agm005708318).

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 agm005708318
data_agm005708318
_cell_length_a     3.12402
_cell_length_b     3.95935
_cell_length_c     14.44009
_cell_angle_alpha  97.71628
_cell_angle_beta   83.47453
_cell_angle_gamma  89.99440
_cell_volume       175.82505
_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 0.64328 0.34867 0.70305 1.00000
  Sc2 Sc 0.35670 0.65135 0.29694 1.00000
  Sc3 Sc 0.99998 0.00001 0.99999 1.00000
  Zn1 Zn 0.55305 0.44925 0.89881 1.00000
  Zn2 Zn 0.44692 0.55076 0.10117 1.00000
  Zn3 Zn 0.81388 0.19088 0.37792 1.00000
  Zn4 Zn 0.18609 0.80916 0.62209 1.00000
  Cu1 Cu 0.08818 0.89956 0.80744 1.00000
  Cu2 Cu 0.23988 0.25900 0.51884 1.00000
  Cu3 Cu 0.76009 0.74106 0.48119 1.00000
  Cu4 Cu 0.91181 0.10046 0.19256 1.00000
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