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Sm(MgAg)2

Alexandria ALEX

Alex-ID: agm005956757 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm(MgAg)2
Alex-ID
agm005956757
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.26
ų
Cell a
4.1976
Å
Cell b
4.1976
Å
Cell c
7.1833
Å
α angle
106.99
°
β angle
106.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(MgAg)2
Sm
1.00 · 20.0%
Mg
2.00 · 40.0%
Ag
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-14.6383
eV
Raw total energy
-14.6383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

SmMgAg MgAg

Computed at

2023-08-03 21:28:23.031770

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: agm005956757).

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 agm005956757
data_agm005956757
_cell_length_a     4.19757
_cell_length_b     4.19757
_cell_length_c     7.18335
_cell_angle_alpha  106.98809
_cell_angle_beta   106.98815
_cell_angle_gamma  90.00000
_cell_volume       115.25773
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.60566 0.60566 0.21133 1.00000
  Ag2 Ag 0.39434 0.39434 0.78867 1.00000
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