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Sm2Dy2In3

Alexandria ALEX

Alex-ID: agm003306100 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Dy2In3
Alex-ID
agm003306100
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.19
ų
Cell a
3.6391
Å
Cell b
7.7906
Å
Cell c
8.3584
Å
α angle
117.29
°
β angle
90.00
°
γ angle
103.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy2In3
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.3357
eV/atom
Corrected total energy
-29.3137
eV
Raw total energy
-29.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Dy5In3 Sm2In SmIn

Computed at

2022-02-03 16:36:55.193304

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: agm003306100).

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 agm003306100
data_agm003306100
_cell_length_a     3.63906
_cell_length_b     7.79063
_cell_length_c     8.35840
_cell_angle_alpha  117.29089
_cell_angle_beta   90.00000
_cell_angle_gamma  103.50639
_cell_volume       203.18621
_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 0.87089 0.74179 0.17988 1.00000
  Sm2 Sm 0.12911 0.25821 0.82012 1.00000
  Dy1 Dy 0.81363 0.62727 0.71721 1.00000
  Dy2 Dy 0.18637 0.37273 0.28279 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.58077 0.16155 0.45073 1.00000
  In3 In 0.41923 0.83845 0.54927 1.00000
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