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ScZn5Sn3

Alexandria ALEX

Alex-ID: agm072490764 · Space group: Cm (#8)

Basic Information

Formula
ScZn5Sn3
Alex-ID
agm072490764
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.70
ų
Cell a
8.1004
Å
Cell b
8.1004
Å
Cell c
4.3869
Å
α angle
81.90
°
β angle
81.90
°
γ angle
136.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScZn5Sn3
Sc
1.00 · 11.1%
Zn
5.00 · 55.6%
Sn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.0634
eV/atom
Corrected total energy
-25.3014
eV
Raw total energy
-25.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1218_spg8

Decomposition

ScZn6 ScZn2Sn Sn

Computed at

2024-09-24 20:26:40.695561

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: agm072490764).

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 agm072490764
data_agm072490764
_cell_length_a     8.10040
_cell_length_b     8.10040
_cell_length_c     4.38693
_cell_angle_alpha  81.90189
_cell_angle_beta   81.90189
_cell_angle_gamma  136.88650
_cell_volume       181.69964
_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 0.25853 0.25853 0.02077 1.00000
  Zn1 Zn 0.58834 0.58834 0.36285 1.00000
  Zn2 Zn 0.44263 0.15804 0.47515 1.00000
  Zn3 Zn 0.15804 0.44263 0.47515 1.00000
  Zn4 Zn 0.41276 0.73950 0.81684 1.00000
  Zn5 Zn 0.73950 0.41276 0.81684 1.00000
  Sn1 Sn 0.78742 0.14230 0.15183 1.00000
  Sn2 Sn 0.87458 0.87458 0.72304 1.00000
  Sn3 Sn 0.14230 0.78742 0.15183 1.00000
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