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Y3(ScSn)4

Alexandria ALEX

Alex-ID: agm003377598 · Space group: Immm (#71)

Basic Information

Formula
Y3(ScSn)4
Alex-ID
agm003377598
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.00
ų
Cell a
4.1888
Å
Cell b
8.8768
Å
Cell c
9.3061
Å
α angle
118.49
°
β angle
103.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ScSn)4
Y
3.00 · 27.3%
Sc
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.5717
eV/atom
Corrected total energy
-67.0152
eV
Raw total energy
-67.0152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
12.3919
Total magnetisation
2.4009
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Y3Sc2Sn3 Sc5Sn3 Sc

Computed at

2022-02-10 10:26:45.293764

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: agm003377598).

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 agm003377598
data_agm003377598
_cell_length_a     4.18884
_cell_length_b     8.87679
_cell_length_c     9.30606
_cell_angle_alpha  118.48546
_cell_angle_beta   103.00639
_cell_angle_gamma  90.00000
_cell_volume       294.00068
_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
  Y1 Y 0.11329 0.11329 0.22659 1.00000
  Y2 Y 0.88671 0.88671 0.77341 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32528 0.12722 0.65057 1.00000
  Sc2 Sc 0.67472 0.47665 0.34943 1.00000
  Sc3 Sc 0.67472 0.87278 0.34943 1.00000
  Sc4 Sc 0.32528 0.52335 0.65057 1.00000
  Sn1 Sn 0.23648 0.73648 0.47296 1.00000
  Sn2 Sn 0.76352 0.26352 0.52704 1.00000
  Sn3 Sn 0.50000 0.78895 0.00000 1.00000
  Sn4 Sn 0.50000 0.21105 1.00000 1.00000
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