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Sm6Zn2Ag

Alexandria ALEX

Alex-ID: agm005802465 · Space group: Immm (#71)

Basic Information

Formula
Sm6Zn2Ag
Alex-ID
agm005802465
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
507.21
ų
Cell a
8.7053
Å
Cell b
8.7053
Å
Cell c
8.7053
Å
α angle
108.85
°
β angle
111.75
°
γ angle
107.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Zn2Ag
Sm
12.00 · 66.7%
Zn
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.1483
eV/atom
Corrected total energy
-70.1678
eV
Raw total energy
-70.1678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
21.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm3Zn2Ag Sm

Computed at

2023-07-10 16:08:41.167727

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: agm005802465).

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 agm005802465
data_agm005802465
_cell_length_a     8.70534
_cell_length_b     8.70534
_cell_length_c     8.70534
_cell_angle_alpha  108.84950
_cell_angle_beta   111.75233
_cell_angle_gamma  107.83768
_cell_volume       507.20511
_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 0.55800 0.73545 0.82255 1.00000
  Sm2 Sm 0.44200 0.26455 0.17745 1.00000
  Sm3 Sm 0.08710 0.26455 0.82255 1.00000
  Sm4 Sm 0.91290 0.73545 0.17745 1.00000
  Sm5 Sm 0.80289 0.74678 0.54967 1.00000
  Sm6 Sm 0.19711 0.25322 0.45033 1.00000
  Sm7 Sm 0.19711 0.74678 0.94389 1.00000
  Sm8 Sm 0.80289 0.25322 0.05611 1.00000
  Sm9 Sm 0.71545 0.39338 0.67792 1.00000
  Sm10 Sm 0.28455 0.60662 0.32208 1.00000
  Sm11 Sm 0.28455 0.96247 0.67792 1.00000
  Sm12 Sm 0.71545 0.03753 0.32208 1.00000
  Zn1 Zn 0.50000 0.37530 0.87530 1.00000
  Zn2 Zn 0.50000 0.62470 0.12470 1.00000
  Zn3 Zn 0.63693 1.00000 0.63693 1.00000
  Zn4 Zn 0.36307 0.00000 0.36307 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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