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NaU5S6

Alexandria ALEX

Alex-ID: agm006124338 · Space group: C2/m (#12)

Basic Information

Formula
NaU5S6
Alex-ID
agm006124338
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.95
ų
Cell a
6.7121
Å
Cell b
6.7253
Å
Cell c
6.7577
Å
α angle
60.16
°
β angle
80.29
°
γ angle
70.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU5S6
Na
1.00 · 8.3%
S
6.00 · 50.0%
U
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-1.6569
eV/atom
Corrected total energy
-102.4069
eV
Raw total energy
-98.4261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
25.2988
Total magnetisation
12.5333
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Na2US3 US

Computed at

2023-09-02 00:41:53.509761

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: agm006124338).

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 agm006124338
data_agm006124338
_cell_length_a     6.71212
_cell_length_b     6.72532
_cell_length_c     6.75774
_cell_angle_alpha  60.15855
_cell_angle_beta   80.29278
_cell_angle_gamma  70.19300
_cell_volume       248.94966
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75113 0.08287 0.33285 1.00000
  S2 S 0.24887 0.58428 0.33285 1.00000
  S3 S 0.24850 0.24972 1.00000 1.00000
  S4 S 0.75150 0.75028 0.00000 1.00000
  S5 S 0.75113 0.41572 0.66715 1.00000
  S6 S 0.24887 0.91713 0.66715 1.00000
  U1 U 0.50000 0.16597 0.66806 1.00000
  U2 U 0.00000 0.33348 0.33303 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 1.00000 0.66652 0.66697 1.00000
  U5 U 0.50000 0.83403 0.33194 1.00000
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