Navigation

HEAS Data Platform · Materials Science Database

SmDy(YIn)2

Alexandria ALEX

Alex-ID: agm044989178 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
SmDy(YIn)2
Alex-ID
agm044989178
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
345.94
ų
Cell a
5.4285
Å
Cell b
6.7816
Å
Cell c
9.3971
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(YIn)2
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Y
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-59.8976
eV
Raw total energy
-59.8976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.9820
Total magnetisation
1.9106
μB

Additional Information

Prototype ID

ABC2D2_590_spg26

Decomposition

Dy2In Sm3YIn2 SmY3In2

Computed at

2025-01-19 11:41:53

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: agm044989178).

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 agm044989178
data_agm044989178
_cell_length_a     5.42847
_cell_length_b     6.78160
_cell_length_c     9.39711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.94227
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.75000 0.66686 1.00000
  Dy2 Dy 0.50000 0.25000 0.33314 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.75000 0.16572 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.25000 0.83428 1.00000
  In1 In 0.00000 0.75000 0.83509 1.00000
  In2 In 0.50000 0.75000 0.33056 1.00000
  In3 In 0.00000 0.25000 0.16491 1.00000
  In4 In 0.50000 0.25000 0.66944 1.00000
Get direct link