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Hf2Cu(S2O7)2

Alexandria ALEX

Alex-ID: agm010697067 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hf2Cu(S2O7)2
Alex-ID
agm010697067
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
334.44
ų
Cell a
5.1741
Å
Cell b
8.1656
Å
Cell c
7.9988
Å
α angle
91.70
°
β angle
90.18
°
γ angle
98.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Cu(S2O7)2
Hf
2.00 · 9.5%
Cu
1.00 · 4.8%
S
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-2.3081
eV/atom
Corrected total energy
-158.4614
eV
Raw total energy
-145.9755
eV

Electronic Structure

Indirect band gap
0.4726
eV
Direct band gap
0.5404
eV
DOS at Fermi level
0.2753
Total magnetisation
1.0257
μB

Additional Information

Prototype ID

AB2C4D14_75_spg2

Decomposition

CuSO4 HfSO5 CuS SO2

Computed at

2025-01-13 13:21:28

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: agm010697067).

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 agm010697067
data_agm010697067
_cell_length_a     5.17411
_cell_length_b     8.16563
_cell_length_c     7.99883
_cell_angle_alpha  91.70402
_cell_angle_beta   90.18362
_cell_angle_gamma  98.07763
_cell_volume       334.43910
_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
  Hf1 Hf 0.84912 0.30398 0.04826 1.00000
  Hf2 Hf 0.15088 0.69602 0.95174 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.31660 0.40488 0.29335 1.00000
  S2 S 0.68340 0.59512 0.70665 1.00000
  S3 S 0.30152 0.11032 0.81063 1.00000
  S4 S 0.69848 0.88968 0.18937 1.00000
  O1 O 0.07157 0.16930 0.89407 1.00000
  O2 O 0.92843 0.83070 0.10593 1.00000
  O3 O 0.27225 0.11939 0.62676 1.00000
  O4 O 0.72775 0.88061 0.37324 1.00000
  O5 O 0.53962 0.22234 0.86135 1.00000
  O6 O 0.46038 0.77766 0.13865 1.00000
  O7 O 0.31902 0.93994 0.86082 1.00000
  O8 O 0.68098 0.06006 0.13918 1.00000
  O9 O 0.13934 0.50058 0.11068 1.00000
  O10 O 0.86066 0.49942 0.88932 1.00000
  O11 O 0.57468 0.38449 0.20745 1.00000
  O12 O 0.42532 0.61551 0.79255 1.00000
  O13 O 0.11484 0.25167 0.25726 1.00000
  O14 O 0.88516 0.74833 0.74274 1.00000
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