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SmDyAu4

Alexandria ALEX

Alex-ID: agm068791997 · Space group: C2/m (#12)

Basic Information

Formula
SmDyAu4
Alex-ID
agm068791997
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.00
ų
Cell a
5.2993
Å
Cell b
5.2993
Å
Cell c
7.6580
Å
α angle
68.68
°
β angle
111.32
°
γ angle
138.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyAu4
Sm
1.00 · 16.7%
Dy
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.8318
eV/atom
Corrected total energy
-27.4277
eV
Raw total energy
-27.4277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.4096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

SmAu2 DyAu2

Computed at

2024-11-27 17:36:49.060521

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: agm068791997).

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 agm068791997
data_agm068791997
_cell_length_a     5.29930
_cell_length_b     5.29930
_cell_length_c     7.65795
_cell_angle_alpha  68.68158
_cell_angle_beta   111.31842
_cell_angle_gamma  138.61416
_cell_volume       131.00313
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.16428 0.83572 0.32711 1.00000
  Au2 Au 0.83572 0.16428 0.67289 1.00000
  Au3 Au 0.16605 0.83395 0.83849 1.00000
  Au4 Au 0.83395 0.16605 0.16151 1.00000
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