Navigation

HEAS Data Platform · Materials Science Database

Na5U3S8

Alexandria ALEX

Alex-ID: agm009190894 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na5U3S8
Alex-ID
agm009190894
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
370.75
ų
Cell a
8.1026
Å
Cell b
8.1026
Å
Cell c
8.1026
Å
α angle
59.37
°
β angle
59.37
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5U3S8
Na
5.00 · 31.3%
U
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.6936
eV/atom
Corrected total energy
-100.5769
eV
Raw total energy
-95.2692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.9109
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

Na2US3 US

Computed at

2024-05-10 04:07:43.867122

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: agm009190894).

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 agm009190894
data_agm009190894
_cell_length_a     8.10263
_cell_length_b     8.10263
_cell_length_c     8.10263
_cell_angle_alpha  59.36885
_cell_angle_beta   59.36885
_cell_angle_gamma  59.36885
_cell_volume       370.74815
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  S1 S 0.77335 0.25038 0.25038 1.00000
  S2 S 0.25038 0.77335 0.25038 1.00000
  S3 S 0.25038 0.25038 0.77335 1.00000
  S4 S 0.75677 0.75677 0.75677 1.00000
  S5 S 0.22665 0.74962 0.74962 1.00000
  S6 S 0.74962 0.22665 0.74962 1.00000
  S7 S 0.74962 0.74962 0.22665 1.00000
  S8 S 0.24323 0.24323 0.24323 1.00000
Get direct link