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HoU2CuS5

Alexandria ALEX

Alex-ID: agm005157958 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HoU2CuS5
Alex-ID
agm005157958
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
356.34
ų
Cell a
3.7476
Å
Cell b
8.2867
Å
Cell c
11.7796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoU2CuS5
Ho
2.00 · 11.1%
U
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-1.7369
eV/atom
Corrected total energy
-135.1674
eV
Raw total energy
-128.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
24.9354
Total magnetisation
10.9072
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

US2 U2S3 Ho2S3 Cu

Computed at

2023-01-19 13:53:42.630729

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: agm005157958).

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 agm005157958
data_agm005157958
_cell_length_a     3.74759
_cell_length_b     8.28672
_cell_length_c     11.77961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06877
_cell_volume       356.34407
_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
  Ho1 Ho 0.81906 0.63811 0.52628 1.00000
  Ho2 Ho 0.18094 0.36189 0.02628 1.00000
  U1 U 0.88564 0.77127 0.84902 1.00000
  U2 U 0.11804 0.23608 0.69159 1.00000
  U3 U 0.11436 0.22873 0.34902 1.00000
  U4 U 0.88196 0.76392 0.19159 1.00000
  Cu1 Cu 0.55062 0.10125 0.92239 1.00000
  Cu2 Cu 0.44938 0.89875 0.42239 1.00000
  S1 S 0.34747 0.69493 0.02031 1.00000
  S2 S 0.68771 0.37542 0.85707 1.00000
  S3 S 0.49365 0.98730 0.74855 1.00000
  S4 S 0.30201 0.60401 0.69088 1.00000
  S5 S 0.98732 0.97464 0.51788 1.00000
  S6 S 0.65253 0.30507 0.52031 1.00000
  S7 S 0.31229 0.62458 0.35707 1.00000
  S8 S 0.50635 0.01270 0.24855 1.00000
  S9 S 0.69799 0.39599 0.19088 1.00000
  S10 S 0.01268 0.02536 0.01788 1.00000
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