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Na3Er2ScS6

Alexandria ALEX

Alex-ID: agm017161385 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er2ScS6
Alex-ID
agm017161385
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.21
ų
Cell a
8.9302
Å
Cell b
8.9302
Å
Cell c
8.0388
Å
α angle
74.47
°
β angle
74.47
°
γ angle
25.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er2ScS6
Na
3.00 · 25.0%
Er
2.00 · 16.7%
Sc
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.1436
eV/atom
Corrected total energy
-69.9025
eV
Raw total energy
-65.9217
eV

Electronic Structure

Indirect band gap
2.0186
eV
Direct band gap
2.1069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaScS2 NaErS2

Computed at

2024-11-02 02:41:47.893493

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: agm017161385).

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 agm017161385
data_agm017161385
_cell_length_a     8.93019
_cell_length_b     8.93019
_cell_length_c     8.03884
_cell_angle_alpha  74.46730
_cell_angle_beta   74.46730
_cell_angle_gamma  25.17193
_cell_volume       262.21063
_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
  Na2 Na 0.16662 0.16662 0.16593 1.00000
  Na3 Na 0.83338 0.83338 0.83407 1.00000
  Er1 Er 0.16480 0.16480 0.66947 1.00000
  Er2 Er 0.83520 0.83520 0.33053 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  S1 S 0.65661 0.65661 0.90816 1.00000
  S2 S 0.32816 0.32816 0.57105 1.00000
  S3 S 0.34339 0.34339 0.09184 1.00000
  S4 S 0.99623 0.99623 0.22435 1.00000
  S5 S 0.00377 0.00377 0.77565 1.00000
  S6 S 0.67184 0.67184 0.42895 1.00000
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