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Na2SrNpS4

Alexandria ALEX

Alex-ID: agm004828362 · Space group: I-4m2 (#119)

Basic Information

Formula
Na2SrNpS4
Alex-ID
agm004828362
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
197.28
ų
Cell a
5.6589
Å
Cell b
5.6589
Å
Cell c
7.3460
Å
α angle
112.65
°
β angle
112.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrNpS4
Na
2.00 · 25.0%
Sr
1.00 · 12.5%
Np
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.7952
eV/atom
Corrected total energy
-48.1394
eV
Raw total energy
-45.4856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.2449
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D4_679_spg119

Decomposition

Na2NpS3 SrS

Computed at

2023-01-26 09:25:59.520156

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: agm004828362).

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 agm004828362
data_agm004828362
_cell_length_a     5.65886
_cell_length_b     5.65886
_cell_length_c     7.34602
_cell_angle_alpha  112.65482
_cell_angle_beta   112.65508
_cell_angle_gamma  89.99741
_cell_volume       197.27669
_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 0.25000 0.75000 0.50000 1.00000
  Na2 Na 1.00000 0.99999 1.00000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  S1 S 0.96223 0.46223 0.92446 1.00000
  S2 S 0.53777 0.03778 0.07554 1.00000
  S3 S 0.74603 0.74604 0.49206 1.00000
  S4 S 0.25397 0.25396 0.50794 1.00000
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