Navigation

HEAS Data Platform · Materials Science Database

TmPb2WO6

Alexandria ALEX

Alex-ID: agm062154653 · Space group: C2/m (#12)

Basic Information

Formula
TmPb2WO6
Alex-ID
agm062154653
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.80
ų
Cell a
5.9274
Å
Cell b
5.9274
Å
Cell c
6.0213
Å
α angle
58.39
°
β angle
58.39
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPb2WO6
Tm
1.00 · 10.0%
Pb
2.00 · 20.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.3918
eV/atom
Corrected total energy
-78.5081
eV
Raw total energy
-69.9434
eV

Electronic Structure

Indirect band gap
1.7079
eV
Direct band gap
1.8705
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PbWO4 Tm2WO6 PbO Pb

Computed at

2024-09-23 02:34:33.669562

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: agm062154653).

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 agm062154653
data_agm062154653
_cell_length_a     5.92735
_cell_length_b     5.92735
_cell_length_c     6.02132
_cell_angle_alpha  58.39330
_cell_angle_beta   58.39330
_cell_angle_gamma  59.94892
_cell_volume       145.79879
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.24680 0.24680 0.72123 1.00000
  Pb2 Pb 0.75320 0.75320 0.27877 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  O1 O 0.69075 0.20769 0.29111 1.00000
  O2 O 0.30925 0.79231 0.70889 1.00000
  O3 O 0.26946 0.26946 0.15920 1.00000
  O4 O 0.20769 0.69075 0.29111 1.00000
  O5 O 0.79231 0.30925 0.70889 1.00000
  O6 O 0.73054 0.73054 0.84080 1.00000
Get direct link