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Y2UCuS5

Alexandria ALEX

Alex-ID: agm005152355 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2UCuS5
Alex-ID
agm005152355
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
371.17
ų
Cell a
3.7867
Å
Cell b
8.8615
Å
Cell c
11.3229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2UCuS5
Y
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-1.8572
eV/atom
Corrected total energy
-131.4526
eV
Raw total energy
-124.8180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
13.8027
Total magnetisation
5.3706
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

US2 Y2S3 Cu

Computed at

2023-01-19 13:53:28.682953

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: agm005152355).

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 agm005152355
data_agm005152355
_cell_length_a     3.78669
_cell_length_b     8.86152
_cell_length_c     11.32288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.33686
_cell_volume       371.17483
_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
  Y1 Y 0.88275 0.76549 0.81135 1.00000
  Y2 Y 0.09967 0.19934 0.68578 1.00000
  Y3 Y 0.11725 0.23451 0.31135 1.00000
  Y4 Y 0.90033 0.80066 0.18578 1.00000
  U1 U 0.80171 0.60342 0.51065 1.00000
  U2 U 0.19829 0.39658 0.01065 1.00000
  Cu1 Cu 0.55988 0.11975 0.94927 1.00000
  Cu2 Cu 0.44012 0.88025 0.44927 1.00000
  S1 S 0.35959 0.71918 0.00555 1.00000
  S2 S 0.67595 0.35190 0.84098 1.00000
  S3 S 0.49473 0.98945 0.77660 1.00000
  S4 S 0.29468 0.58936 0.68448 1.00000
  S5 S 0.95221 0.90442 0.55932 1.00000
  S6 S 0.64041 0.28082 0.50555 1.00000
  S7 S 0.32405 0.64810 0.34098 1.00000
  S8 S 0.50527 0.01055 0.27660 1.00000
  S9 S 0.70532 0.41064 0.18448 1.00000
  S10 S 0.04779 0.09558 0.05932 1.00000
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