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HfTl2(WO4)3

Alexandria ALEX

Alex-ID: agm030255727 · Space group: Cm (#8)

Basic Information

Formula
HfTl2(WO4)3
Alex-ID
agm030255727
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
295.50
ų
Cell a
7.4697
Å
Cell b
7.4697
Å
Cell c
7.4942
Å
α angle
60.15
°
β angle
119.85
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTl2(WO4)3
Hf
1.00 · 5.6%
Tl
2.00 · 11.1%
W
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3443
eV/atom
Corrected total energy
-155.2412
eV
Raw total energy
-133.7607
eV

Electronic Structure

Indirect band gap
3.0773
eV
Direct band gap
3.1095
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

HfTl2(WO4)3

Computed at

2024-12-05 15:03:37

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: agm030255727).

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 agm030255727
data_agm030255727
_cell_length_a     7.46972
_cell_length_b     7.46972
_cell_length_c     7.49420
_cell_angle_alpha  60.14956
_cell_angle_beta   119.85044
_cell_angle_gamma  120.37041
_cell_volume       295.50264
_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 0.00565 0.99435 0.99775 1.00000
  Tl1 Tl 0.32176 0.67824 0.11866 1.00000
  Tl2 Tl 0.58002 0.41998 0.91944 1.00000
  W1 W 0.99597 0.00403 0.49153 1.00000
  W2 W 0.00300 0.50063 0.50167 1.00000
  W3 W 0.49937 0.99700 0.50167 1.00000
  O1 O 0.06811 0.30347 0.44132 1.00000
  O2 O 0.68128 0.92289 0.79869 1.00000
  O3 O 0.07268 0.92732 0.79997 1.00000
  O4 O 0.69917 0.30083 0.44179 1.00000
  O5 O 0.07711 0.31872 0.79869 1.00000
  O6 O 0.69653 0.93189 0.44132 1.00000
  O7 O 0.94552 0.68622 0.55186 1.00000
  O8 O 0.33542 0.05106 0.19492 1.00000
  O9 O 0.94631 0.05369 0.19862 1.00000
  O10 O 0.31493 0.68507 0.55274 1.00000
  O11 O 0.94894 0.66458 0.19492 1.00000
  O12 O 0.31378 0.05448 0.55186 1.00000
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