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Sm3MgAg2

Alexandria ALEX

Alex-ID: agm034228637 · Space group: Cmmm (#65)

Basic Information

Formula
Sm3MgAg2
Alex-ID
agm034228637
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.62
ų
Cell a
8.3317
Å
Cell b
8.3317
Å
Cell c
3.8186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3MgAg2
Sm
3.00 · 50.0%
Mg
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-22.7020
eV
Raw total energy
-22.7020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3471
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

SmMgAg Sm SmAg

Computed at

2025-04-13 16:38:32

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: agm034228637).

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 agm034228637
data_agm034228637
_cell_length_a     8.33170
_cell_length_b     8.33170
_cell_length_c     3.81856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24463
_cell_volume       158.62012
_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 0.32682 0.67318 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.67318 0.32682 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.84342 0.15658 0.50000 1.00000
  Ag2 Ag 0.15658 0.84342 0.50000 1.00000
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