Navigation

HEAS Data Platform · Materials Science Database

Sm4Ru2Au

Alexandria ALEX

Alex-ID: agm003458166 · Space group: C2 (#5)

Basic Information

Formula
Sm4Ru2Au
Alex-ID
agm003458166
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
350.88
ų
Cell a
7.6787
Å
Cell b
7.7127
Å
Cell c
7.6891
Å
α angle
110.33
°
β angle
109.17
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Ru2Au
Sm
8.00 · 57.1%
Ru
4.00 · 28.6%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.3561
eV/atom
Corrected total energy
-86.4317
eV
Raw total energy
-86.4317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
8.2981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1155_spg5

Decomposition

Sm5Ru2Au SmRu2 SmAu

Computed at

2022-02-19 09:52:35.767986

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: agm003458166).

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 agm003458166
data_agm003458166
_cell_length_a     7.67874
_cell_length_b     7.71274
_cell_length_c     7.68915
_cell_angle_alpha  110.33327
_cell_angle_beta   109.16997
_cell_angle_gamma  108.82420
_cell_volume       350.87632
_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 0.87801 0.23554 0.27162 1.00000
  Sm2 Sm 0.28494 0.51425 0.14188 1.00000
  Sm3 Sm 0.01569 0.61563 0.76558 1.00000
  Sm4 Sm 0.78186 0.05840 0.61417 1.00000
  Sm5 Sm 0.33883 0.09943 0.38251 1.00000
  Sm6 Sm 0.40034 0.13457 0.90025 1.00000
  Sm7 Sm 0.53301 0.65055 0.73914 1.00000
  Sm8 Sm 0.80523 0.69114 0.22290 1.00000
  Ru1 Ru 0.69304 0.37505 0.81794 1.00000
  Ru2 Ru 0.49052 0.87478 0.11548 1.00000
  Ru3 Ru 0.61993 0.43737 0.37477 1.00000
  Ru4 Ru 0.18809 0.31291 0.68329 1.00000
  Au1 Au 0.21118 0.73150 0.49054 1.00000
  Au2 Au 0.00932 0.01889 0.97992 1.00000
Get direct link