Navigation

HEAS Data Platform · Materials Science Database

Sm3Ag2

Alexandria ALEX

Alex-ID: agm003286702 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Ag2
Alex-ID
agm003286702
Elements
2
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.12
ų
Cell a
5.1600
Å
Cell b
8.3156
Å
Cell c
10.2147
Å
α angle
92.79
°
β angle
90.00
°
γ angle
108.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ag2
Sm
9.00 · 60.0%
Ag
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-0.1259
eV/atom
Corrected total energy
-61.5083
eV
Raw total energy
-61.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_752_spg12

Decomposition

SmAg Sm

Computed at

2022-01-15 11:18:28.999771

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: agm003286702).

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 agm003286702
data_agm003286702
_cell_length_a     5.15998
_cell_length_b     8.31565
_cell_length_c     10.21470
_cell_angle_alpha  92.79102
_cell_angle_beta   90.00000
_cell_angle_gamma  108.07474
_cell_volume       416.12242
_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 0.84940 0.69880 0.06563 1.00000
  Sm2 Sm 0.15060 0.30120 0.93437 1.00000
  Sm3 Sm 0.89095 0.78190 0.43752 1.00000
  Sm4 Sm 0.10905 0.21810 0.56248 1.00000
  Sm5 Sm 0.25295 0.50591 0.26722 1.00000
  Sm6 Sm 0.74705 0.49409 0.73278 1.00000
  Sm7 Sm 0.51256 0.02513 0.33054 1.00000
  Sm8 Sm 0.48744 0.97487 0.66946 1.00000
  Sm9 Sm 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.69839 0.39678 0.44386 1.00000
  Ag2 Ag 0.30161 0.60322 0.55614 1.00000
  Ag3 Ag 0.66848 0.33696 0.14525 1.00000
  Ag4 Ag 0.33152 0.66304 0.85475 1.00000
  Ag5 Ag 0.04897 0.09794 0.18609 1.00000
  Ag6 Ag 0.95103 0.90206 0.81391 1.00000
Get direct link