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U2S3

Alexandria ALEX

Alex-ID: agm005279488 · Space group: Pnma (#62)

Basic Information

Formula
U2S3
Alex-ID
agm005279488
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
416.67
ų
Cell a
3.7912
Å
Cell b
10.4674
Å
Cell c
10.4997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2S3
S
12.00 · 60.0%
U
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8740
eV/atom
Corrected total energy
-177.3145
eV
Raw total energy
-169.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
38.9767
Total magnetisation
21.6804
μB

Additional Information

Prototype ID

A2B3_30_spg62

Decomposition

U2S3

Computed at

2022-12-01 09:22:18

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: agm005279488).

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 agm005279488
data_agm005279488
_cell_length_a     3.79124
_cell_length_b     10.46743
_cell_length_c     10.49967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       416.67456
_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
  S1 S 0.25000 0.86930 0.05210 1.00000
  S2 S 0.75000 0.13070 0.94790 1.00000
  S3 S 0.75000 0.36930 0.44790 1.00000
  S4 S 0.25000 0.63070 0.55210 1.00000
  S5 S 0.25000 0.55422 0.87303 1.00000
  S6 S 0.75000 0.44578 0.12697 1.00000
  S7 S 0.75000 0.05422 0.62697 1.00000
  S8 S 0.25000 0.94578 0.37303 1.00000
  S9 S 0.25000 0.20478 0.22566 1.00000
  S10 S 0.75000 0.79522 0.77434 1.00000
  S11 S 0.75000 0.70478 0.27434 1.00000
  S12 S 0.25000 0.29522 0.72566 1.00000
  U1 U 0.25000 0.31753 0.98909 1.00000
  U2 U 0.75000 0.68247 0.01091 1.00000
  U3 U 0.75000 0.81753 0.51091 1.00000
  U4 U 0.25000 0.18247 0.48909 1.00000
  U5 U 0.25000 0.51064 0.31390 1.00000
  U6 U 0.75000 0.48936 0.68610 1.00000
  U7 U 0.75000 0.01064 0.18610 1.00000
  U8 U 0.25000 0.98936 0.81390 1.00000
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