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U3CuS6

Alexandria ALEX

Alex-ID: agm003575415 · Space group: Cmc2_1 (#36)

Basic Information

Formula
U3CuS6
Alex-ID
agm003575415
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
434.88
ų
Cell a
6.3694
Å
Cell b
8.3462
Å
Cell c
8.3462
Å
α angle
101.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3CuS6
U
6.00 · 30.0%
Cu
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.6417
eV/atom
Corrected total energy
-158.4114
eV
Raw total energy
-150.4499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
35.2179
Total magnetisation
14.0150
μB

Additional Information

Prototype ID

AB3C6_331_spg36

Decomposition

US2 Cu

Computed at

2022-04-26 03:22:55.230348

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: agm003575415).

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 agm003575415
data_agm003575415
_cell_length_a     6.36937
_cell_length_b     8.34623
_cell_length_c     8.34623
_cell_angle_alpha  101.43723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.87683
_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 0.47928 0.92632 0.72368 1.00000
  U2 U 0.97928 0.72368 0.92632 1.00000
  U3 U 0.38178 0.39376 0.60624 1.00000
  U4 U 0.88178 0.60624 0.39376 1.00000
  U5 U 0.97928 0.07368 0.27632 1.00000
  U6 U 0.47928 0.27632 0.07368 1.00000
  Cu1 Cu 0.03241 0.19868 0.80132 1.00000
  Cu2 Cu 0.53241 0.80132 0.19868 1.00000
  S1 S 0.18047 0.69479 0.62983 1.00000
  S2 S 0.68047 0.62983 0.69479 1.00000
  S3 S 0.20352 0.44203 0.90607 1.00000
  S4 S 0.70352 0.90607 0.44203 1.00000
  S5 S 0.17578 0.03325 0.96675 1.00000
  S6 S 0.66884 0.22619 0.77381 1.00000
  S7 S 0.16884 0.77381 0.22619 1.00000
  S8 S 0.67578 0.96675 0.03325 1.00000
  S9 S 0.20352 0.09393 0.55797 1.00000
  S10 S 0.70352 0.55797 0.09393 1.00000
  S11 S 0.18047 0.37017 0.30521 1.00000
  S12 S 0.68047 0.30521 0.37017 1.00000
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