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ZrScSn

Alexandria ALEX

Alex-ID: agm069761447 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZrScSn
Alex-ID
agm069761447
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.39
ų
Cell a
8.5343
Å
Cell b
8.5343
Å
Cell c
8.5343
Å
α angle
151.48
°
β angle
151.48
°
γ angle
40.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScSn
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.5308
eV/atom
Corrected total energy
-40.9501
eV
Raw total energy
-40.9501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
6.7695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_506_spg12

Decomposition

Zr5Sn3 Sc5Sn3 Zr

Computed at

2025-04-15 21:57:06

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: agm069761447).

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 agm069761447
data_agm069761447
_cell_length_a     8.53429
_cell_length_b     8.53429
_cell_length_c     8.53429
_cell_angle_alpha  151.48234
_cell_angle_beta   151.48234
_cell_angle_gamma  40.76974
_cell_volume       141.38806
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.67186 0.67186 0.00000 1.00000
  Sc2 Sc 0.32814 0.32814 0.00000 1.00000
  Sn1 Sn 0.14149 0.14149 0.00000 1.00000
  Sn2 Sn 0.85851 0.85851 0.00000 1.00000
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