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ScUS4

Alexandria ALEX

Alex-ID: agm069900484 · Space group: P-1 (#2)

Basic Information

Formula
ScUS4
Alex-ID
agm069900484
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.79
ų
Cell a
3.8990
Å
Cell b
6.5619
Å
Cell c
7.0861
Å
α angle
97.28
°
β angle
103.49
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScUS4
Sc
1.00 · 16.7%
U
1.00 · 16.7%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.9468
eV/atom
Corrected total energy
-45.8103
eV
Raw total energy
-43.1564
eV

Electronic Structure

Indirect band gap
0.0195
eV
Direct band gap
0.0274
eV
DOS at Fermi level
4.2998
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC4_515_spg8

Decomposition

US2 US3 Sc2S3

Computed at

2025-01-03 14:22:06

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: agm069900484).

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 agm069900484
data_agm069900484
_cell_length_a     3.89897
_cell_length_b     6.56193
_cell_length_c     7.08609
_cell_angle_alpha  97.27581
_cell_angle_beta   103.49118
_cell_angle_gamma  90.01282
_cell_volume       174.79054
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  S1 S 0.08705 0.69627 0.70545 1.00000
  S2 S 0.91295 0.30373 0.29455 1.00000
  S3 S 0.58435 0.19435 0.69878 1.00000
  S4 S 0.41565 0.80565 0.30122 1.00000
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