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Sc5(Zn6Cu)2

Alexandria ALEX

Alex-ID: agm005684572 · Space group: C2/m (#12)

Basic Information

Formula
Sc5(Zn6Cu)2
Alex-ID
agm005684572
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.84
ų
Cell a
6.4623
Å
Cell b
6.8024
Å
Cell c
8.0655
Å
α angle
65.06
°
β angle
86.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5(Zn6Cu)2
Sc
5.00 · 26.3%
Zn
12.00 · 63.2%
Cu
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.2123
eV/atom
Corrected total energy
-59.3494
eV
Raw total energy
-59.3494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Sc6Zn16Cu7 ScZn3 ScZn2

Computed at

2023-06-26 07:42:26.201163

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: agm005684572).

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 agm005684572
data_agm005684572
_cell_length_a     6.46232
_cell_length_b     6.80239
_cell_length_c     8.06552
_cell_angle_alpha  65.05830
_cell_angle_beta   86.69785
_cell_angle_gamma  90.00000
_cell_volume       320.83818
_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 0.57737 0.75972 0.48057 1.00000
  Sc2 Sc 0.04263 0.69811 0.60377 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.95737 0.30189 0.39623 1.00000
  Sc5 Sc 0.42263 0.24028 0.51943 1.00000
  Zn1 Zn 0.08385 0.09553 0.80894 1.00000
  Zn2 Zn 0.75247 0.34045 0.70465 1.00000
  Zn3 Zn 0.75247 0.95490 0.70465 1.00000
  Zn4 Zn 0.34739 0.41217 0.78613 1.00000
  Zn5 Zn 0.34739 0.80170 0.78613 1.00000
  Zn6 Zn 0.68855 0.55121 0.89757 1.00000
  Zn7 Zn 0.31145 0.44879 0.10243 1.00000
  Zn8 Zn 0.65261 0.58783 0.21387 1.00000
  Zn9 Zn 0.65261 0.19830 0.21387 1.00000
  Zn10 Zn 0.24753 0.65955 0.29535 1.00000
  Zn11 Zn 0.24753 0.04510 0.29535 1.00000
  Zn12 Zn 0.91615 0.90447 0.19106 1.00000
  Cu1 Cu 1.00000 0.69311 1.00000 1.00000
  Cu2 Cu 0.00000 0.30689 0.00000 1.00000
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