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NaSm3(ErS2)4

Alexandria ALEX

Alex-ID: agm045809664 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaSm3(ErS2)4
Alex-ID
agm045809664
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
345.27
ų
Cell a
7.8892
Å
Cell b
7.8892
Å
Cell c
7.8892
Å
α angle
59.75
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm3(ErS2)4
Na
1.00 · 6.3%
Sm
3.00 · 18.8%
Er
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-2.2774
eV/atom
Corrected total energy
-103.1994
eV
Raw total energy
-97.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

NaSm2(ErS2)3 Sm4ErS5 SmEr4S5

Computed at

2025-03-01 08:18:59

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: agm045809664).

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 agm045809664
data_agm045809664
_cell_length_a     7.88921
_cell_length_b     7.88921
_cell_length_c     7.88921
_cell_angle_alpha  59.75477
_cell_angle_beta   59.75477
_cell_angle_gamma  59.75477
_cell_volume       345.27068
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  S1 S 0.75246 0.25656 0.75246 1.00000
  S2 S 0.75246 0.75246 0.25656 1.00000
  S3 S 0.74543 0.74543 0.74543 1.00000
  S4 S 0.25656 0.75246 0.75246 1.00000
  S5 S 0.74344 0.24754 0.24754 1.00000
  S6 S 0.25457 0.25457 0.25457 1.00000
  S7 S 0.24754 0.24754 0.74344 1.00000
  S8 S 0.24754 0.74344 0.24754 1.00000
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