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SmDyAu6

Alexandria ALEX

Alex-ID: agm014533780 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SmDyAu6
Alex-ID
agm014533780
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
166.59
ų
Cell a
5.5311
Å
Cell b
5.5328
Å
Cell c
5.5327
Å
α angle
95.68
°
β angle
95.65
°
γ angle
95.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyAu6
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.6927
eV/atom
Corrected total energy
-34.5329
eV
Raw total energy
-34.5329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
0.7215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

DyAu2 Sm14Au51 DyAu3

Computed at

2024-11-01 07:41:00.601082

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: agm014533780).

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 agm014533780
data_agm014533780
_cell_length_a     5.53110
_cell_length_b     5.53284
_cell_length_c     5.53273
_cell_angle_alpha  95.67807
_cell_angle_beta   95.64671
_cell_angle_gamma  95.88436
_cell_volume       166.58742
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.47481 0.75118 0.02437 1.00000
  Au2 Au 0.97605 0.52452 0.24868 1.00000
  Au3 Au 0.24861 0.97520 0.52490 1.00000
  Au4 Au 0.02395 0.47548 0.75132 1.00000
  Au5 Au 0.52519 0.24882 0.97563 1.00000
  Au6 Au 0.75139 0.02480 0.47510 1.00000
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