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Sc2U5S12

Alexandria ALEX

Alex-ID: agm003370217 · Space group: C2/m (#12)

Basic Information

Formula
Sc2U5S12
Alex-ID
agm003370217
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.77
ų
Cell a
7.0706
Å
Cell b
8.3812
Å
Cell c
8.6611
Å
α angle
105.47
°
β angle
90.00
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2U5S12
Sc
2.00 · 10.5%
U
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-1.9083
eV/atom
Corrected total energy
-154.8910
eV
Raw total energy
-146.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
31.9313
Total magnetisation
12.0009
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

ScU8S17 Sc2S3 U2S3

Computed at

2022-02-08 11:48:24.119497

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: agm003370217).

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 agm003370217
data_agm003370217
_cell_length_a     7.07059
_cell_length_b     8.38118
_cell_length_c     8.66114
_cell_angle_alpha  105.47146
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94912
_cell_volume       444.76530
_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 0.74737 0.00000 0.00000 1.00000
  Sc2 Sc 0.25263 0.00000 0.00000 1.00000
  U1 U 0.30125 0.60251 0.64759 1.00000
  U2 U 0.31614 0.63228 0.16222 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.68386 0.36772 0.83778 1.00000
  U5 U 0.69875 0.39749 0.35241 1.00000
  S1 S 0.98994 0.97988 0.19722 1.00000
  S2 S 0.08701 0.65081 0.90517 1.00000
  S3 S 0.56381 0.65081 0.90517 1.00000
  S4 S 0.10030 0.70146 0.43440 1.00000
  S5 S 0.60116 0.70146 0.43440 1.00000
  S6 S 0.49621 0.99241 0.77859 1.00000
  S7 S 0.50379 0.00759 0.22141 1.00000
  S8 S 0.89970 0.29854 0.56560 1.00000
  S9 S 0.39884 0.29854 0.56560 1.00000
  S10 S 0.91299 0.34919 0.09483 1.00000
  S11 S 0.43619 0.34919 0.09483 1.00000
  S12 S 0.01006 0.02012 0.80278 1.00000
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