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Sc3Zn7Au

Alexandria ALEX

Alex-ID: agm005999876 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sc3Zn7Au
Alex-ID
agm005999876
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
403.47
ų
Cell a
3.2376
Å
Cell b
9.8961
Å
Cell c
12.7645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn7Au
Sc
6.00 · 27.3%
Zn
14.00 · 63.6%
Au
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-66.5480
eV
Raw total energy
-66.5480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
14.7156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

ScZn6 ScZn3 Sc3(Zn2Au)2

Computed at

2023-08-12 20:13:16.685562

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: agm005999876).

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 agm005999876
data_agm005999876
_cell_length_a     3.23764
_cell_length_b     9.89611
_cell_length_c     12.76455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.41486
_cell_volume       403.46804
_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 0.11868 0.23735 0.44876 1.00000
  Sc2 Sc 0.88132 0.76265 0.55124 1.00000
  Sc3 Sc 0.25841 0.51682 0.75000 1.00000
  Sc4 Sc 0.74159 0.48318 0.25000 1.00000
  Sc5 Sc 0.11868 0.23735 0.05124 1.00000
  Sc6 Sc 0.88132 0.76265 0.94876 1.00000
  Zn1 Zn 0.40794 0.81588 0.75000 1.00000
  Zn2 Zn 0.59206 0.18412 0.25000 1.00000
  Zn3 Zn 0.49888 0.99775 0.40636 1.00000
  Zn4 Zn 0.50112 0.00225 0.59364 1.00000
  Zn5 Zn 0.50112 0.00225 0.90636 1.00000
  Zn6 Zn 0.49888 0.99775 0.09364 1.00000
  Zn7 Zn 0.37379 0.74757 0.34934 1.00000
  Zn8 Zn 0.62621 0.25243 0.65066 1.00000
  Zn9 Zn 0.26406 0.52812 0.43007 1.00000
  Zn10 Zn 0.73594 0.47188 0.56993 1.00000
  Zn11 Zn 0.73594 0.47188 0.93007 1.00000
  Zn12 Zn 0.26406 0.52812 0.06993 1.00000
  Zn13 Zn 0.37379 0.74757 0.15066 1.00000
  Zn14 Zn 0.62621 0.25243 0.84934 1.00000
  Au1 Au 0.96597 0.93193 0.25000 1.00000
  Au2 Au 0.03403 0.06807 0.75000 1.00000
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