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Na2USnS5

Alexandria ALEX

Alex-ID: agm005155342 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2USnS5
Alex-ID
agm005155342
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.24
ų
Cell a
4.0393
Å
Cell b
8.5120
Å
Cell c
13.5700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2USnS5
Na
4.00 · 22.2%
U
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-1.3313
eV/atom
Corrected total energy
-101.0967
eV
Raw total energy
-94.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
12.1840
Total magnetisation
3.7687
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Na2U(SnS3)2 SnS2 Na3(US3)2 Na3US4

Computed at

2023-01-16 11:40:52.614776

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: agm005155342).

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 agm005155342
data_agm005155342
_cell_length_a     4.03928
_cell_length_b     8.51198
_cell_length_c     13.57000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.72546
_cell_volume       453.24386
_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 0.86797 0.73594 0.80633 1.00000
  Na2 Na 0.08859 0.17717 0.66543 1.00000
  Na3 Na 0.13203 0.26406 0.30633 1.00000
  Na4 Na 0.91141 0.82283 0.16543 1.00000
  U1 U 0.76766 0.53533 0.53402 1.00000
  U2 U 0.23234 0.46467 0.03402 1.00000
  Sn1 Sn 0.53856 0.07712 0.93661 1.00000
  Sn2 Sn 0.46144 0.92288 0.43661 1.00000
  S1 S 0.38287 0.76573 0.99693 1.00000
  S2 S 0.70128 0.40255 0.90583 1.00000
  S3 S 0.49631 0.99262 0.76797 1.00000
  S4 S 0.26631 0.53262 0.66172 1.00000
  S5 S 0.93515 0.87029 0.54911 1.00000
  S6 S 0.61713 0.23427 0.49693 1.00000
  S7 S 0.29872 0.59745 0.40583 1.00000
  S8 S 0.50369 0.00738 0.26797 1.00000
  S9 S 0.73369 0.46738 0.16172 1.00000
  S10 S 0.06485 0.12971 0.04911 1.00000
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