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Sm2GaAg6

Alexandria ALEX

Alex-ID: agm003506554 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2GaAg6
Alex-ID
agm003506554
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
191.02
ų
Cell a
5.9359
Å
Cell b
6.0984
Å
Cell c
6.0984
Å
α angle
59.92
°
β angle
89.95
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaAg6
Sm
2.00 · 22.2%
Ga
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.2062
eV/atom
Corrected total energy
-31.4395
eV
Raw total energy
-31.4395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

SmGa2Ag Sm14Ag51 Ag

Computed at

2022-02-24 16:10:07.078444

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: agm003506554).

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 agm003506554
data_agm003506554
_cell_length_a     5.93586
_cell_length_b     6.09836
_cell_length_c     6.09836
_cell_angle_alpha  59.91738
_cell_angle_beta   89.95110
_cell_angle_gamma  89.95110
_cell_volume       191.01991
_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 0.84690 0.66647 0.66647 1.00000
  Sm2 Sm 0.15310 0.33353 0.33353 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32229 0.35598 0.82210 1.00000
  Ag2 Ag 0.32239 0.82156 0.82156 1.00000
  Ag3 Ag 0.32229 0.82210 0.35598 1.00000
  Ag4 Ag 0.67771 0.64402 0.17790 1.00000
  Ag5 Ag 0.67761 0.17844 0.17844 1.00000
  Ag6 Ag 0.67771 0.17790 0.64402 1.00000
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