Navigation

HEAS Data Platform · Materials Science Database

ScZn11Si

Alexandria ALEX

Alex-ID: agm005694064 · Space group: C2/m (#12)

Basic Information

Formula
ScZn11Si
Alex-ID
agm005694064
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.05
ų
Cell a
5.1804
Å
Cell b
6.7318
Å
Cell c
6.7774
Å
α angle
81.41
°
β angle
67.53
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn11Si
Sc
1.00 · 7.7%
Zn
11.00 · 84.6%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0529
eV/atom
Corrected total energy
-26.5022
eV
Raw total energy
-26.5022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Sc2ZnSi2 Zn

Computed at

2023-06-29 15:30:23.899236

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: agm005694064).

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 agm005694064
data_agm005694064
_cell_length_a     5.18035
_cell_length_b     6.73183
_cell_length_c     6.77744
_cell_angle_alpha  81.41269
_cell_angle_beta   67.53145
_cell_angle_gamma  67.00193
_cell_volume       201.05001
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.28445 0.21092 0.21212 1.00000
  Zn2 Zn 0.71555 0.78908 0.78788 1.00000
  Zn3 Zn 0.50343 0.78908 0.21212 1.00000
  Zn4 Zn 0.49657 0.21092 0.78788 1.00000
  Zn5 Zn 0.35223 0.64780 0.64687 1.00000
  Zn6 Zn 0.64777 0.35220 0.35313 1.00000
  Zn7 Zn 0.00090 0.35220 0.64687 1.00000
  Zn8 Zn 0.99910 0.64780 0.35313 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
Get direct link