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Y2HfCuS5

Alexandria ALEX

Alex-ID: agm005152341 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2HfCuS5
Alex-ID
agm005152341
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
347.83
ų
Cell a
3.7290
Å
Cell b
8.3492
Å
Cell c
11.4615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2HfCuS5
Y
4.00 · 22.2%
Hf
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-1.9404
eV/atom
Corrected total energy
-130.2809
eV
Raw total energy
-123.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

HfS2 Y2S3 Cu

Computed at

2023-01-19 13:53:24.323023

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: agm005152341).

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 agm005152341
data_agm005152341
_cell_length_a     3.72896
_cell_length_b     8.34918
_cell_length_c     11.46146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.90367
_cell_volume       347.82692
_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 0.87261 0.74522 0.81660 1.00000
  Y2 Y 0.11181 0.22363 0.69052 1.00000
  Y3 Y 0.12739 0.25478 0.31660 1.00000
  Y4 Y 0.88819 0.77637 0.19052 1.00000
  Hf1 Hf 0.81045 0.62091 0.51634 1.00000
  Hf2 Hf 0.18955 0.37909 0.01634 1.00000
  Cu1 Cu 0.56103 0.12206 0.94200 1.00000
  Cu2 Cu 0.43897 0.87794 0.44200 1.00000
  S1 S 0.35091 0.70183 0.00761 1.00000
  S2 S 0.69259 0.38519 0.85665 1.00000
  S3 S 0.49414 0.98829 0.77062 1.00000
  S4 S 0.28957 0.57914 0.67240 1.00000
  S5 S 0.95819 0.91638 0.55122 1.00000
  S6 S 0.64909 0.29817 0.50761 1.00000
  S7 S 0.30741 0.61481 0.35665 1.00000
  S8 S 0.50586 0.01171 0.27062 1.00000
  S9 S 0.71043 0.42086 0.17240 1.00000
  S10 S 0.04181 0.08362 0.05122 1.00000
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