Navigation

HEAS Data Platform · Materials Science Database

Sm2AgSb3

Alexandria ALEX

Alex-ID: agm005256080 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm2AgSb3
Alex-ID
agm005256080
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,227.06
ų
Cell a
8.5510
Å
Cell b
8.5510
Å
Cell c
16.7816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AgSb3
Sb
3.00 · 50.0%
Ag
1.00 · 16.7%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
2.0100
eV/atom
Formation energy
1.1787
eV/atom
Corrected total energy
-17.5935
eV
Raw total energy
-17.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1060
Total magnetisation
2.0602
μB

Additional Information

Prototype ID

AB2C3_724_spg123

Decomposition

SmAgSb2 SmSb

Computed at

2023-04-20 22:50:01.067921

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: agm005256080).

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 agm005256080
data_agm005256080
_cell_length_a     8.55099
_cell_length_b     8.55099
_cell_length_c     16.78159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1227.05979
_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
  Sb1 Sb 0.50000 0.50000 0.65644 1.00000
  Sb2 Sb 0.50000 0.50000 0.34356 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.17454 1.00000
  Sm2 Sm 0.50000 0.50000 0.82546 1.00000
Get direct link