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UTiS2N

Alexandria ALEX

Alex-ID: agm004989691 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
UTiS2N
Alex-ID
agm004989691
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
165.31
ų
Cell a
3.6255
Å
Cell b
3.6255
Å
Cell c
12.5764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTiS2N
U
2.00 · 20.0%
Ti
2.00 · 20.0%
S
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-1.7493
eV/atom
Corrected total energy
-88.2742
eV
Raw total energy
-85.6204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
13.3466
Total magnetisation
2.8748
μB

Additional Information

Prototype ID

ABCD2_1681_spg129

Decomposition

U8TiS17 USN TiN

Computed at

2022-07-04 19:20:37.276362

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: agm004989691).

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 agm004989691
data_agm004989691
_cell_length_a     3.62552
_cell_length_b     3.62552
_cell_length_c     12.57643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.30927
_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 0.50000 0.00000 0.60144 1.00000
  U2 U 0.00000 0.50000 0.39856 1.00000
  Ti1 Ti 0.50000 0.00000 0.08679 1.00000
  Ti2 Ti 0.00000 0.50000 0.91321 1.00000
  S1 S 0.00000 0.50000 0.71015 1.00000
  S2 S 0.00000 0.50000 0.10709 1.00000
  S3 S 0.50000 0.00000 0.89291 1.00000
  S4 S 0.50000 0.00000 0.28985 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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