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PrTl(WO4)2

Alexandria ALEX

Alex-ID: agm005284775 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrTl(WO4)2
Alex-ID
agm005284775
Elements
4
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.07
ų
Cell a
9.5203
Å
Cell b
9.5203
Å
Cell c
7.0221
Å
α angle
66.82
°
β angle
66.82
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl(WO4)2
Pr
2.00 · 8.3%
Tl
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-2.3644
eV/atom
Corrected total energy
-202.1903
eV
Raw total energy
-173.5496
eV

Electronic Structure

Indirect band gap
3.2557
eV
Direct band gap
3.2880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_253_spg12

Decomposition

PrTl(WO4)2

Computed at

2023-05-10 06:53:14.067750

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: agm005284775).

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 agm005284775
data_agm005284775
_cell_length_a     9.52030
_cell_length_b     9.52030
_cell_length_c     7.02215
_cell_angle_alpha  66.82317
_cell_angle_beta   66.82317
_cell_angle_gamma  106.74150
_cell_volume       458.07080
_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
  Pr1 Pr 0.25717 0.25717 0.52142 1.00000
  Pr2 Pr 0.74283 0.74283 0.47858 1.00000
  Tl1 Tl 0.28597 0.71403 0.00000 1.00000
  Tl2 Tl 0.71403 0.28597 0.00000 1.00000
  W1 W 0.73832 0.73832 0.01922 1.00000
  W2 W 0.26168 0.26168 0.98078 1.00000
  W3 W 0.11964 0.88036 0.50000 1.00000
  W4 W 0.88036 0.11964 0.50000 1.00000
  O1 O 0.68772 0.86391 0.74993 1.00000
  O2 O 0.31228 0.13609 0.25007 1.00000
  O3 O 0.13609 0.31228 0.25007 1.00000
  O4 O 0.86391 0.68772 0.74993 1.00000
  O5 O 0.21318 0.83473 0.67611 1.00000
  O6 O 0.78682 0.16527 0.32389 1.00000
  O7 O 0.16527 0.78682 0.32389 1.00000
  O8 O 0.83473 0.21318 0.67611 1.00000
  O9 O 0.33430 0.16228 0.81200 1.00000
  O10 O 0.66570 0.83772 0.18800 1.00000
  O11 O 0.83772 0.66570 0.18800 1.00000
  O12 O 0.16228 0.33430 0.81200 1.00000
  O13 O 0.98674 0.98674 0.70441 1.00000
  O14 O 0.01326 0.01326 0.29559 1.00000
  O15 O 0.47309 0.47309 0.80600 1.00000
  O16 O 0.52691 0.52691 0.19400 1.00000
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