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Sm2Dy3In

Alexandria ALEX

Alex-ID: agm005668575 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Dy3In
Alex-ID
agm005668575
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.99
ų
Cell a
4.9065
Å
Cell b
4.8823
Å
Cell c
7.9798
Å
α angle
107.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy3In
Sm
2.00 · 33.3%
Dy
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-26.8958
eV
Raw total energy
-26.8958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
7.1883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Dy2In SmDy5 Sm5DyIn2

Computed at

2023-08-29 15:38:11.843432

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: agm005668575).

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 agm005668575
data_agm005668575
_cell_length_a     4.90646
_cell_length_b     4.88227
_cell_length_c     7.97977
_cell_angle_alpha  107.81324
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.98863
_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 0.66196 0.32392 1.00000
  Sm2 Sm 0.00000 0.33804 0.67608 1.00000
  Dy1 Dy 0.50000 0.16516 0.33032 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.83484 0.66968 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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