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Sm8Ag2Ru3

Alexandria ALEX

Alex-ID: agm005639293 · Space group: Cmmm (#65)

Basic Information

Formula
Sm8Ag2Ru3
Alex-ID
agm005639293
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
359.54
ų
Cell a
4.9596
Å
Cell b
9.9186
Å
Cell c
8.8368
Å
α angle
124.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ag2Ru3
Sm
8.00 · 61.5%
Ag
2.00 · 15.4%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-73.5810
eV
Raw total energy
-73.5810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.9191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Sm5AgRu2 SmAg

Computed at

2023-06-16 07:27:29.888087

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: agm005639293).

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 agm005639293
data_agm005639293
_cell_length_a     4.95960
_cell_length_b     9.91857
_cell_length_c     8.83678
_cell_angle_alpha  124.19925
_cell_angle_beta   90.00033
_cell_angle_gamma  89.99998
_cell_volume       359.53544
_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 1.00000 0.61125 0.22409 1.00000
  Sm2 Sm 0.00000 0.38875 0.77591 1.00000
  Sm3 Sm 1.00000 0.11447 0.23025 1.00000
  Sm4 Sm 0.00000 0.88553 0.76975 1.00000
  Sm5 Sm 0.50000 0.63959 0.77336 1.00000
  Sm6 Sm 0.50000 0.13586 0.77486 1.00000
  Sm7 Sm 0.50000 0.86414 0.22514 1.00000
  Sm8 Sm 0.50000 0.36041 0.22664 1.00000
  Ag1 Ag 0.50000 0.25303 0.50644 1.00000
  Ag2 Ag 0.50000 0.74697 0.49356 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.24960 0.00023 1.00000
  Ru3 Ru 1.00000 0.75040 0.99977 1.00000
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