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Na2SrNbS4

Alexandria ALEX

Alex-ID: agm004852829 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Na2SrNbS4
Alex-ID
agm004852829
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
451.31
ų
Cell a
5.9779
Å
Cell b
8.0914
Å
Cell c
9.3303
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrNbS4
Na
4.00 · 25.0%
Sr
2.00 · 12.5%
Nb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
-1.5450
eV/atom
Corrected total energy
-86.5338
eV
Raw total energy
-81.2261
eV

Electronic Structure

Indirect band gap
0.1293
eV
Direct band gap
0.1558
eV
DOS at Fermi level
7.8096
Total magnetisation
2.0090
μB

Additional Information

Prototype ID

ABC2D4_537_spg31

Decomposition

Na3NbS4 Na5(NbS2)7 Na2S SrS

Computed at

2023-01-26 09:37:13.610329

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: agm004852829).

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 agm004852829
data_agm004852829
_cell_length_a     5.97792
_cell_length_b     8.09140
_cell_length_c     9.33032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.30538
_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 0.43596 0.33956 0.26383 1.00000
  Na2 Na 0.43596 0.33956 0.73617 1.00000
  Na3 Na 0.93596 0.66044 0.76383 1.00000
  Na4 Na 0.93596 0.66044 0.23617 1.00000
  Sr1 Sr 0.94028 0.14258 0.50000 1.00000
  Sr2 Sr 0.44028 0.85742 0.00000 1.00000
  Nb1 Nb 0.50623 0.81670 0.50000 1.00000
  Nb2 Nb 0.00623 0.18330 0.00000 1.00000
  S1 S 0.39775 0.20610 0.00000 1.00000
  S2 S 0.89775 0.79390 0.50000 1.00000
  S3 S 0.43923 0.11043 0.50000 1.00000
  S4 S 0.93923 0.88957 0.00000 1.00000
  S5 S 0.42227 0.68611 0.72007 1.00000
  S6 S 0.92227 0.31389 0.22007 1.00000
  S7 S 0.92227 0.31389 0.77993 1.00000
  S8 S 0.42227 0.68611 0.27993 1.00000
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