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Y2Sc5In4

Alexandria ALEX

Alex-ID: agm005677673 · Space group: P2/m (#10)

Basic Information

Formula
Y2Sc5In4
Alex-ID
agm005677673
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
271.28
ų
Cell a
3.2190
Å
Cell b
8.1802
Å
Cell c
10.3595
Å
α angle
83.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc5In4
Y
2.00 · 18.2%
Sc
5.00 · 45.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-57.6495
eV
Raw total energy
-57.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
13.4166
Total magnetisation
1.5153
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Sc2In Y4ScIn3 YIn

Computed at

2023-06-22 14:02:23.713711

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: agm005677673).

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 agm005677673
data_agm005677673
_cell_length_a     3.21896
_cell_length_b     8.18016
_cell_length_c     10.35949
_cell_angle_alpha  83.99111
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99997
_cell_volume       271.28370
_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 0.00000 0.92039 0.64414 1.00000
  Y2 Y 1.00000 0.07961 0.35586 1.00000
  Sc1 Sc 0.00000 0.45498 0.31493 1.00000
  Sc2 Sc 1.00000 0.81105 0.15899 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.18895 0.84101 1.00000
  Sc5 Sc 1.00000 0.54502 0.68507 1.00000
  In1 In 0.50000 0.27226 0.56712 1.00000
  In2 In 0.50000 0.81780 0.90033 1.00000
  In3 In 0.50000 0.72774 0.43288 1.00000
  In4 In 0.50000 0.18220 0.09967 1.00000
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