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Na3Er(BiS3)2

Alexandria ALEX

Alex-ID: agm017684466 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er(BiS3)2
Alex-ID
agm017684466
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.79
ų
Cell a
9.1481
Å
Cell b
9.1481
Å
Cell c
8.2240
Å
α angle
75.79
°
β angle
75.79
°
γ angle
25.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er(BiS3)2
Na
3.00 · 25.0%
Er
1.00 · 8.3%
Bi
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.4474
eV/atom
Corrected total energy
-58.4154
eV
Raw total energy
-54.4347
eV

Electronic Structure

Indirect band gap
1.9528
eV
Direct band gap
2.2186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaErS2 NaBiS2

Computed at

2024-10-27 04:48:52.188280

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: agm017684466).

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 agm017684466
data_agm017684466
_cell_length_a     9.14813
_cell_length_b     9.14813
_cell_length_c     8.22397
_cell_angle_alpha  75.79280
_cell_angle_beta   75.79280
_cell_angle_gamma  25.40674
_cell_volume       285.78980
_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 0.00000 1.00000
  Na2 Na 0.16913 0.16913 0.66558 1.00000
  Na3 Na 0.83087 0.83087 0.33442 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.16502 0.16502 0.16757 1.00000
  Bi2 Bi 0.83498 0.83498 0.83243 1.00000
  S1 S 0.65878 0.65878 0.41440 1.00000
  S2 S 0.33161 0.33161 0.07758 1.00000
  S3 S 0.34122 0.34122 0.58560 1.00000
  S4 S 0.99724 0.99724 0.73032 1.00000
  S5 S 0.00276 0.00276 0.26968 1.00000
  S6 S 0.66839 0.66839 0.92242 1.00000
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