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Y2Sc4Sn3O2

Alexandria ALEX

Alex-ID: agm004489255 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2Sc4Sn3O2
Alex-ID
agm004489255
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
235.12
ų
Cell a
4.3952
Å
Cell b
4.3952
Å
Cell c
12.5614
Å
α angle
100.08
°
β angle
100.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc4Sn3O2
Y
2.00 · 18.2%
Sc
4.00 · 36.4%
Sn
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-1.6870
eV/atom
Corrected total energy
-78.7338
eV
Raw total energy
-77.3292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
8.1844
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Y2Sc3Sn4 Sc5Sn3 Y3Sc2Sn3 Sc2O3

Computed at

2022-06-18 11:49:25.979862

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: agm004489255).

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 agm004489255
data_agm004489255
_cell_length_a     4.39520
_cell_length_b     4.39520
_cell_length_c     12.56144
_cell_angle_alpha  100.07564
_cell_angle_beta   100.07564
_cell_angle_gamma  90.00000
_cell_volume       235.11523
_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 0.30686 0.30686 0.61371 1.00000
  Y2 Y 0.69314 0.69314 0.38629 1.00000
  Sc1 Sc 0.41781 0.91781 0.83562 1.00000
  Sc2 Sc 0.91781 0.41781 0.83562 1.00000
  Sc3 Sc 0.08219 0.58219 0.16438 1.00000
  Sc4 Sc 0.58219 0.08219 0.16438 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.17435 0.17435 0.34869 1.00000
  Sn3 Sn 0.82565 0.82565 0.65131 1.00000
  O1 O 0.40753 0.40753 0.81506 1.00000
  O2 O 0.59247 0.59247 0.18494 1.00000
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