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HfAu(SO4)2

Alexandria ALEX

Alex-ID: agm013401280 · Space group: C2/m (#12)

Basic Information

Formula
HfAu(SO4)2
Alex-ID
agm013401280
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.16
ų
Cell a
5.2980
Å
Cell b
5.2980
Å
Cell c
9.7038
Å
α angle
89.16
°
β angle
90.84
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAu(SO4)2
Hf
1.00 · 8.3%
Au
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-2.0838
eV/atom
Corrected total energy
-86.1567
eV
Raw total energy
-79.2115
eV

Electronic Structure

Indirect band gap
0.0634
eV
Direct band gap
0.5786
eV
DOS at Fermi level
2.0988
Total magnetisation
0.9682
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

SO3 HfSO5 Au

Computed at

2024-12-14 05:44:48

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: agm013401280).

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 agm013401280
data_agm013401280
_cell_length_a     5.29800
_cell_length_b     5.29800
_cell_length_c     9.70375
_cell_angle_alpha  89.15998
_cell_angle_beta   90.84002
_cell_angle_gamma  119.86862
_cell_volume       236.15982
_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 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  S1 S 0.32440 0.67560 0.31931 1.00000
  S2 S 0.67560 0.32440 0.68069 1.00000
  O1 O 0.83552 0.61688 0.60878 1.00000
  O2 O 0.16606 0.83394 0.35777 1.00000
  O3 O 0.34593 0.65407 0.17476 1.00000
  O4 O 0.65407 0.34593 0.82524 1.00000
  O5 O 0.83394 0.16606 0.64223 1.00000
  O6 O 0.38312 0.16448 0.60878 1.00000
  O7 O 0.61688 0.83552 0.39122 1.00000
  O8 O 0.16448 0.38312 0.39122 1.00000
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