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HEAS Data Platform · Materials Science Database

NbTlWO6

Alexandria ALEX

Alex-ID: agm019387482 · Space group: Ima2 (#46)

Basic Information

Formula
NbTlWO6
Alex-ID
agm019387482
Elements
4
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
296.36
ų
Cell a
7.4931
Å
Cell b
7.4931
Å
Cell c
7.4931
Å
α angle
120.10
°
β angle
120.40
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbTlWO6
Nb
2.00 · 11.1%
Tl
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3877
eV/atom
Corrected total energy
-153.2553
eV
Raw total energy
-136.1259
eV

Electronic Structure

Indirect band gap
3.1749
eV
Direct band gap
3.2208
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_691_spg74

Decomposition

NbTlWO6

Computed at

2024-12-09 03:55:50.122610

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: agm019387482).

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 agm019387482
data_agm019387482
_cell_length_a     7.49312
_cell_length_b     7.49312
_cell_length_c     7.49312
_cell_angle_alpha  120.09504
_cell_angle_beta   120.40184
_cell_angle_gamma  89.57043
_cell_volume       296.36114
_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
  Nb1 Nb 0.51531 0.00000 0.51531 1.00000
  Nb2 Nb 0.51531 0.50000 0.01531 1.00000
  Tl1 Tl 0.24971 0.88853 0.86118 1.00000
  Tl2 Tl 0.97265 0.11147 0.36118 1.00000
  W1 W 0.01105 0.50770 0.00334 1.00000
  W2 W 0.49564 0.49230 0.50334 1.00000
  O1 O 0.18716 0.44443 0.24274 1.00000
  O2 O 0.54275 0.81135 0.23140 1.00000
  O3 O 0.55312 0.43985 0.25025 1.00000
  O4 O 0.17457 0.80770 0.23439 1.00000
  O5 O 0.55312 0.80287 0.61327 1.00000
  O6 O 0.17457 0.44018 0.86688 1.00000
  O7 O 0.79831 0.55557 0.74274 1.00000
  O8 O 0.42005 0.18865 0.73140 1.00000
  O9 O 0.42669 0.55982 0.73439 1.00000
  O10 O 0.81040 0.19713 0.75025 1.00000
  O11 O 0.42669 0.19230 0.36688 1.00000
  O12 O 0.81040 0.56015 0.11327 1.00000
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