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DySc2In3

Alexandria ALEX

Alex-ID: agm020489792 · Space group: Imma (#74)

Basic Information

Formula
DySc2In3
Alex-ID
agm020489792
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.38
ų
Cell a
8.9167
Å
Cell b
8.9167
Å
Cell c
8.9167
Å
α angle
146.42
°
β angle
132.53
°
γ angle
59.39
°

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
0.0248
eV/atom
Formation energy
-0.4045
eV/atom
Corrected total energy
-56.0053
eV
Raw total energy
-56.0053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.2714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

ScIn DyIn

Computed at

2025-04-15 09:13:10

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: agm020489792).

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 agm020489792
data_agm020489792
_cell_length_a     8.91666
_cell_length_b     8.91666
_cell_length_c     8.91666
_cell_angle_alpha  146.41961
_cell_angle_beta   132.53494
_cell_angle_gamma  59.39275
_cell_volume       286.38348
_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 0.58035 0.83035 0.75000 1.00000
  Dy2 Dy 0.41965 0.16965 0.25000 1.00000
  Sc1 Sc 0.91595 0.16595 0.75000 1.00000
  Sc2 Sc 0.25508 0.50508 0.75000 1.00000
  Sc3 Sc 0.08405 0.83405 0.25000 1.00000
  Sc4 Sc 0.74492 0.49492 0.25000 1.00000
  In1 In 0.68108 0.66289 0.01820 1.00000
  In2 In 0.85531 0.33711 0.51820 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.31892 0.33711 0.98180 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.14469 0.66289 0.48180 1.00000
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