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HEAS Data Platform · Materials Science Database

UNiS3

Alexandria ALEX

Alex-ID: agm005279916 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
UNiS3
Alex-ID
agm005279916
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
352.32
ų
Cell a
5.9660
Å
Cell b
7.0433
Å
Cell c
8.3846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNiS3
U
4.00 · 20.0%
Ni
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.3783
eV/atom
Corrected total energy
-145.3845
eV
Raw total energy
-137.4230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.2406
Total magnetisation
5.2394
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

NiS U8NiS17

Computed at

2023-05-08 14:42:43.071034

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: agm005279916).

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 agm005279916
data_agm005279916
_cell_length_a     5.96596
_cell_length_b     7.04326
_cell_length_c     8.38459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.31878
_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
  U1 U 0.43649 0.86706 0.25000 1.00000
  U2 U 0.06351 0.36706 0.25000 1.00000
  U3 U 0.56351 0.13294 0.75000 1.00000
  U4 U 0.93649 0.63294 0.75000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16999 0.66780 0.05227 1.00000
  S2 S 0.33001 0.16780 0.44773 1.00000
  S3 S 0.83001 0.33220 0.55227 1.00000
  S4 S 0.66999 0.83220 0.94773 1.00000
  S5 S 0.83001 0.33220 0.94773 1.00000
  S6 S 0.66999 0.83220 0.55227 1.00000
  S7 S 0.16999 0.66780 0.44773 1.00000
  S8 S 0.33001 0.16780 0.05227 1.00000
  S9 S 0.85301 0.03536 0.25000 1.00000
  S10 S 0.64699 0.53536 0.25000 1.00000
  S11 S 0.14699 0.96464 0.75000 1.00000
  S12 S 0.35301 0.46464 0.75000 1.00000
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