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DyY3In2

Alexandria ALEX

Alex-ID: agm048733944 · Space group: Pmma (#51)

Basic Information

Formula
DyY3In2
Alex-ID
agm048733944
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
341.38
ų
Cell a
5.3975
Å
Cell b
6.7673
Å
Cell c
9.3463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3In2
Dy
2.00 · 16.7%
Y
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.3704
eV/atom
Corrected total energy
-63.5095
eV
Raw total energy
-63.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.3937
Total magnetisation
2.0260
μB

Additional Information

Prototype ID

AB2C3_2218_spg11

Decomposition

DyYIn Y2In

Computed at

2024-11-03 06:13:56.400772

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: agm048733944).

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 agm048733944
data_agm048733944
_cell_length_a     5.39747
_cell_length_b     6.76731
_cell_length_c     9.34625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.38430
_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 0.50000 0.25000 0.66692 1.00000
  Dy2 Dy 0.50000 0.75000 0.33308 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.25000 0.16650 1.00000
  Y5 Y 0.50000 0.50000 0.00000 1.00000
  Y6 Y 0.00000 0.75000 0.83350 1.00000
  In1 In 0.00000 0.25000 0.83309 1.00000
  In2 In 0.50000 0.25000 0.33358 1.00000
  In3 In 0.00000 0.75000 0.16691 1.00000
  In4 In 0.50000 0.75000 0.66642 1.00000
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