Navigation

HEAS Data Platform · Materials Science Database

SmDyNi

Alexandria ALEX

Alex-ID: agm070445014 · Space group: C2/m (#12)

Basic Information

Formula
SmDyNi
Alex-ID
agm070445014
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.57
ų
Cell a
6.4090
Å
Cell b
6.4090
Å
Cell c
8.0921
Å
α angle
55.87
°
β angle
124.13
°
γ angle
146.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyNi
Sm
2.00 · 33.3%
Dy
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2671
eV/atom
Corrected total energy
-31.8251
eV
Raw total energy
-31.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.8910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_595_spg2

Decomposition

DyNi Sm

Computed at

2025-04-15 02:23:55

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: agm070445014).

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 agm070445014
data_agm070445014
_cell_length_a     6.40896
_cell_length_b     6.40896
_cell_length_c     8.09213
_cell_angle_alpha  55.87384
_cell_angle_beta   124.12616
_cell_angle_gamma  146.52695
_cell_volume       148.57140
_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 0.66615 0.33385 0.07514 1.00000
  Sm2 Sm 0.33385 0.66615 0.92486 1.00000
  Dy1 Dy 0.91295 0.08705 0.61135 1.00000
  Dy2 Dy 0.08705 0.91295 0.38865 1.00000
  Ni1 Ni 0.37699 0.62301 0.32327 1.00000
  Ni2 Ni 0.62301 0.37699 0.67673 1.00000
Get direct link