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DySc2In3

Alexandria ALEX

Alex-ID: agm017192190 · Space group: C2/m (#12)

Basic Information

Formula
DySc2In3
Alex-ID
agm017192190
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.37
ų
Cell a
9.1153
Å
Cell b
9.1153
Å
Cell c
10.4917
Å
α angle
54.94
°
β angle
125.06
°
γ angle
155.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DySc2In3
Dy
2.00 · 16.7%
Sc
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.3599
eV/atom
Corrected total energy
-55.4700
eV
Raw total energy
-55.4700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
10.3390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2245_spg2

Decomposition

ScIn DyIn

Computed at

2025-04-14 07:27:16

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: agm017192190).

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 agm017192190
data_agm017192190
_cell_length_a     9.11529
_cell_length_b     9.11529
_cell_length_c     10.49168
_cell_angle_alpha  54.94498
_cell_angle_beta   125.05502
_cell_angle_gamma  155.41807
_cell_volume       293.36648
_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
  Dy1 Dy 0.58288 0.41712 0.96189 1.00000
  Dy2 Dy 0.41712 0.58288 0.03811 1.00000
  Sc1 Sc 0.08144 0.91856 0.70114 1.00000
  Sc2 Sc 0.91856 0.08144 0.29886 1.00000
  Sc3 Sc 0.24839 0.75161 0.62480 1.00000
  Sc4 Sc 0.75161 0.24839 0.37520 1.00000
  In1 In 0.90911 0.09089 0.76164 1.00000
  In2 In 0.09089 0.90911 0.23836 1.00000
  In3 In 0.41673 0.58327 0.54695 1.00000
  In4 In 0.58327 0.41673 0.45305 1.00000
  In5 In 0.25732 0.74268 0.12199 1.00000
  In6 In 0.74268 0.25732 0.87801 1.00000
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