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SmDy2Pd

Alexandria ALEX

Alex-ID: agm005692137 · Space group: Pnma (#62)

Basic Information

Formula
SmDy2Pd
Alex-ID
agm005692137
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
449.20
ų
Cell a
6.5141
Å
Cell b
7.0857
Å
Cell c
9.7319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2Pd
Sm
4.00 · 25.0%
Dy
8.00 · 50.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-83.8245
eV
Raw total energy
-83.8245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
18.4622
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Dy3Pd DyPd Sm

Computed at

2023-07-13 07:10:20.310436

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: agm005692137).

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 agm005692137
data_agm005692137
_cell_length_a     6.51414
_cell_length_b     7.08571
_cell_length_c     9.73189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.19735
_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 0.63406 0.52029 0.25000 1.00000
  Sm2 Sm 0.86594 0.02029 0.25000 1.00000
  Sm3 Sm 0.36594 0.47971 0.75000 1.00000
  Sm4 Sm 0.13406 0.97971 0.75000 1.00000
  Dy1 Dy 0.17244 0.67955 0.06004 1.00000
  Dy2 Dy 0.32756 0.17955 0.43996 1.00000
  Dy3 Dy 0.82756 0.32045 0.56004 1.00000
  Dy4 Dy 0.67244 0.82045 0.93996 1.00000
  Dy5 Dy 0.82756 0.32045 0.93996 1.00000
  Dy6 Dy 0.67244 0.82045 0.56004 1.00000
  Dy7 Dy 0.17244 0.67955 0.43996 1.00000
  Dy8 Dy 0.32756 0.17955 0.06004 1.00000
  Pd1 Pd 0.06959 0.38749 0.25000 1.00000
  Pd2 Pd 0.43041 0.88749 0.25000 1.00000
  Pd3 Pd 0.93041 0.61251 0.75000 1.00000
  Pd4 Pd 0.56959 0.11251 0.75000 1.00000
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