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Sm3AgSe4

Alexandria ALEX

Alex-ID: agm003558745 · Space group: R-3m (#166)

Basic Information

Formula
Sm3AgSe4
Alex-ID
agm003558745
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.12
ų
Cell a
4.2069
Å
Cell b
4.2069
Å
Cell c
13.5373
Å
α angle
81.06
°
β angle
81.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AgSe4
Sm
3.00 · 37.5%
Ag
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-1.4790
eV/atom
Corrected total energy
-42.8162
eV
Raw total energy
-42.8162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
3.1937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

Sm5Se6 Sm2Se3 Ag

Computed at

2022-03-23 01:47:46.377216

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: agm003558745).

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 agm003558745
data_agm003558745
_cell_length_a     4.20687
_cell_length_b     4.20687
_cell_length_c     13.53729
_cell_angle_alpha  81.06112
_cell_angle_beta   81.06112
_cell_angle_gamma  60.00000
_cell_volume       204.11521
_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 0.74856 0.74856 0.75433 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.25144 0.25144 0.24567 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.62582 0.62582 0.12253 1.00000
  Se2 Se 0.87591 0.87591 0.37226 1.00000
  Se3 Se 0.37418 0.37418 0.87747 1.00000
  Se4 Se 0.12409 0.12409 0.62774 1.00000
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