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YScIn

Alexandria ALEX

Alex-ID: agm070074355 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YScIn
Alex-ID
agm070074355
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.68
ų
Cell a
4.4583
Å
Cell b
4.4583
Å
Cell c
8.7703
Å
α angle
75.28
°
β angle
104.72
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YScIn
Y
2.00 · 33.3%
Sc
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3638
eV/atom
Corrected total energy
-33.3115
eV
Raw total energy
-33.3115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
4.6718
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

Sc3In Y4ScIn3

Computed at

2025-04-14 12:58:34

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: agm070074355).

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 agm070074355
data_agm070074355
_cell_length_a     4.45827
_cell_length_b     4.45827
_cell_length_c     8.77027
_cell_angle_alpha  75.28077
_cell_angle_beta   104.71923
_cell_angle_gamma  90.01448
_cell_volume       162.67974
_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 0.32773 0.67227 0.15552 1.00000
  Y2 Y 0.67227 0.32773 0.84448 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  In1 In 0.86939 0.13061 0.23877 1.00000
  In2 In 0.13061 0.86939 0.76123 1.00000
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