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Zr3(ScSn)2

Alexandria ALEX

Alex-ID: agm009997166 · Space group: C2/m (#12)

Basic Information

Formula
Zr3(ScSn)2
Alex-ID
agm009997166
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.73
ų
Cell a
5.5645
Å
Cell b
5.5645
Å
Cell c
9.1706
Å
α angle
93.32
°
β angle
93.32
°
γ angle
34.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(ScSn)2
Zr
3.00 · 42.9%
Sc
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.3380
eV/atom
Corrected total energy
-48.6790
eV
Raw total energy
-48.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
9.2746
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Zr5Sn3 Sc5Sn3 Zr

Computed at

2024-03-07 19:12:45.049625

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: agm009997166).

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 agm009997166
data_agm009997166
_cell_length_a     5.56447
_cell_length_b     5.56447
_cell_length_c     9.17065
_cell_angle_alpha  93.31682
_cell_angle_beta   93.31682
_cell_angle_gamma  34.05691
_cell_volume       158.72747
_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 0.27744 0.27744 0.14879 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.72256 0.72256 0.85121 1.00000
  Sc1 Sc 0.14111 0.14111 0.56966 1.00000
  Sc2 Sc 0.85889 0.85889 0.43034 1.00000
  Sn1 Sn 0.56541 0.56541 0.28716 1.00000
  Sn2 Sn 0.43459 0.43459 0.71284 1.00000
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