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Na4TiBi(WO6)2

Alexandria ALEX

Alex-ID: agm011297736 · Space group: P1 (#1)

Basic Information

Formula
Na4TiBi(WO6)2
Alex-ID
agm011297736
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.24
ų
Cell a
5.5345
Å
Cell b
5.5914
Å
Cell c
8.1203
Å
α angle
91.10
°
β angle
89.99
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4TiBi(WO6)2
Na
4.00 · 20.0%
Ti
1.00 · 5.0%
Bi
1.00 · 5.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.2679
eV/atom
Corrected total energy
-147.8147
eV
Raw total energy
-130.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Bi2WO6 TiBi2O5 Na2TiWO6 NaO4 Na2WO4

Computed at

2024-07-23 10:14:15.911677

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: agm011297736).

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 agm011297736
data_agm011297736
_cell_length_a     5.53453
_cell_length_b     5.59137
_cell_length_c     8.12030
_cell_angle_alpha  91.09864
_cell_angle_beta   89.99443
_cell_angle_gamma  90.06964
_cell_volume       251.24117
_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
  Na1 Na 0.00548 0.54490 0.75753 1.00000
  Na2 Na 0.49895 0.00935 0.21486 1.00000
  Na3 Na 0.99835 0.49382 0.21928 1.00000
  Na4 Na 0.49578 0.03680 0.76038 1.00000
  Ti1 Ti 0.99194 0.02672 0.96960 1.00000
  Bi1 Bi 0.49949 0.50433 0.49848 1.00000
  W1 W 0.00437 0.00471 0.48253 1.00000
  W2 W 0.50227 0.51860 0.99684 1.00000
  O1 O 0.29390 0.83521 0.54940 1.00000
  O2 O 0.07553 0.02076 0.26145 1.00000
  O3 O 0.23875 0.26491 0.96436 1.00000
  O4 O 0.15883 0.30062 0.54599 1.00000
  O5 O 0.73763 0.24416 0.03139 1.00000
  O6 O 0.42281 0.51011 0.22902 1.00000
  O7 O 0.58035 0.48163 0.76752 1.00000
  O8 O 0.26753 0.76234 0.96314 1.00000
  O9 O 0.84596 0.69488 0.46545 1.00000
  O10 O 0.75991 0.74099 0.03258 1.00000
  O11 O 0.92953 0.99234 0.75382 1.00000
  O12 O 0.69265 0.15523 0.46519 1.00000
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