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Sc3Zn

Alexandria ALEX

Alex-ID: agm088280321 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sc3Zn
Alex-ID
agm088280321
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
340.49
ų
Cell a
6.2283
Å
Cell b
6.2283
Å
Cell c
10.1351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Zn
Sc
12.00 · 75.0%
Zn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-82.9702
eV
Raw total energy
-82.9702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2252
Total magnetisation
2.4683
μB

Additional Information

Prototype ID

AB3_972_spg194

Decomposition

Sc2Zn Sc

Computed at

2025-04-06 14:06:14

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: agm088280321).

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 agm088280321
data_agm088280321
_cell_length_a     6.22833
_cell_length_b     6.22833
_cell_length_c     10.13508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.48669
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Sc5 Sc 0.50000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50000 0.50000 0.50000 1.00000
  Sc7 Sc 0.16230 0.32460 0.25000 1.00000
  Sc8 Sc 0.83770 0.67540 0.75000 1.00000
  Sc9 Sc 0.83770 0.16230 0.75000 1.00000
  Sc10 Sc 0.16230 0.83770 0.25000 1.00000
  Sc11 Sc 0.67540 0.83770 0.25000 1.00000
  Sc12 Sc 0.32460 0.16230 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.33333 0.66667 0.75000 1.00000
  Zn4 Zn 0.66667 0.33333 0.25000 1.00000
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