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AcHg(WO4)2

Alexandria ALEX

Alex-ID: agm004875135 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
AcHg(WO4)2
Alex-ID
agm004875135
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
232.24
ų
Cell a
5.6378
Å
Cell b
5.6378
Å
Cell c
9.0431
Å
α angle
71.84
°
β angle
71.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHg(WO4)2
Ac
1.00 · 8.3%
Hg
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
-2.1688
eV/atom
Corrected total energy
-96.0668
eV
Raw total energy
-81.7465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0765
eV
DOS at Fermi level
3.6372
Total magnetisation
0.2195
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Hg2WO4 WO3 Ac2WO6

Computed at

2023-01-07 07:45:25.370547

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: agm004875135).

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 agm004875135
data_agm004875135
_cell_length_a     5.63782
_cell_length_b     5.63782
_cell_length_c     9.04313
_cell_angle_alpha  71.83719
_cell_angle_beta   71.83719
_cell_angle_gamma  60.00000
_cell_volume       232.24219
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  W1 W 0.74446 0.74446 0.76663 1.00000
  W2 W 0.25554 0.25554 0.23337 1.00000
  O1 O 0.67322 0.67322 0.98033 1.00000
  O2 O 0.32678 0.32678 0.01967 1.00000
  O3 O 0.52549 0.23815 0.31255 1.00000
  O4 O 0.76185 0.47451 0.68745 1.00000
  O5 O 0.07620 0.76185 0.68745 1.00000
  O6 O 0.23815 0.92380 0.31255 1.00000
  O7 O 0.92380 0.52549 0.31255 1.00000
  O8 O 0.47451 0.07620 0.68745 1.00000
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