Navigation

HEAS Data Platform · Materials Science Database

Sc5Zn2

Alexandria ALEX

Alex-ID: agm005531391 · Space group: Ibam (#72)

Basic Information

Formula
Sc5Zn2
Alex-ID
agm005531391
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
300.89
ų
Cell a
6.2209
Å
Cell b
6.5988
Å
Cell c
8.6190
Å
α angle
112.51
°
β angle
111.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Zn2
Sc
10.00 · 71.4%
Zn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.1364
eV/atom
Corrected total energy
-70.3381
eV
Raw total energy
-70.3380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.7643
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A2B5_222_spg72

Decomposition

Sc2Zn Sc

Computed at

2023-05-29 17:32:35.407814

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: agm005531391).

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 agm005531391
data_agm005531391
_cell_length_a     6.22087
_cell_length_b     6.59877
_cell_length_c     8.61904
_cell_angle_alpha  112.50735
_cell_angle_beta   111.15452
_cell_angle_gamma  90.00000
_cell_volume       300.89140
_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 0.08897 0.23741 0.17794 1.00000
  Sc2 Sc 0.91103 0.76259 0.82206 1.00000
  Sc3 Sc 0.58897 0.94053 0.17794 1.00000
  Sc4 Sc 0.41103 0.05947 0.82206 1.00000
  Sc5 Sc 0.48102 0.73102 0.46204 1.00000
  Sc6 Sc 0.01898 0.26898 0.53796 1.00000
  Sc7 Sc 0.51898 0.26898 0.53796 1.00000
  Sc8 Sc 0.98102 0.73102 0.46204 1.00000
  Sc9 Sc 0.75000 0.50000 0.00000 1.00000
  Sc10 Sc 0.25000 0.50000 0.00000 1.00000
  Zn1 Zn 0.38219 0.63116 0.76439 1.00000
  Zn2 Zn 0.61781 0.36884 0.23561 1.00000
  Zn3 Zn 0.88219 0.13323 0.76439 1.00000
  Zn4 Zn 0.11781 0.86677 0.23561 1.00000
Get direct link