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Sm(DyAu)3

Alexandria ALEX

Alex-ID: agm003545296 · Space group: C2/m (#12)

Basic Information

Formula
Sm(DyAu)3
Alex-ID
agm003545296
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.10
ų
Cell a
7.2503
Å
Cell b
7.2503
Å
Cell c
7.1296
Å
α angle
82.97
°
β angle
82.97
°
γ angle
87.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(DyAu)3
Sm
2.00 · 14.3%
Dy
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.6403
eV/atom
Corrected total energy
-65.6979
eV
Raw total energy
-65.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_290_spg12

Decomposition

SmDyAu DyAu

Computed at

2022-04-04 09:09:08.619787

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: agm003545296).

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 agm003545296
data_agm003545296
_cell_length_a     7.25033
_cell_length_b     7.25033
_cell_length_c     7.12961
_cell_angle_alpha  82.97370
_cell_angle_beta   82.97370
_cell_angle_gamma  87.98549
_cell_volume       369.09910
_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 0.75477 0.75477 0.98411 1.00000
  Sm2 Sm 0.24523 0.24523 0.01589 1.00000
  Dy1 Dy 0.68572 0.68572 0.51714 1.00000
  Dy2 Dy 0.19192 0.80808 0.50000 1.00000
  Dy3 Dy 0.80808 0.19192 0.50000 1.00000
  Dy4 Dy 0.27018 0.72982 0.00000 1.00000
  Dy5 Dy 0.72982 0.27018 0.00000 1.00000
  Dy6 Dy 0.31428 0.31428 0.48286 1.00000
  Au1 Au 0.95603 0.95603 0.21306 1.00000
  Au2 Au 0.99847 0.48518 0.72684 1.00000
  Au3 Au 0.48518 0.99847 0.72684 1.00000
  Au4 Au 0.00153 0.51482 0.27316 1.00000
  Au5 Au 0.51482 0.00153 0.27316 1.00000
  Au6 Au 0.04397 0.04397 0.78694 1.00000
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