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NaTi2WO8

Alexandria ALEX

Alex-ID: agm004898751 · Space group: Cmmm (#65)

Basic Information

Formula
NaTi2WO8
Alex-ID
agm004898751
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
141.88
ų
Cell a
4.7441
Å
Cell b
4.7421
Å
Cell c
6.3133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTi2WO8
Na
1.00 · 8.3%
Ti
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-2.6558
eV/atom
Corrected total energy
-101.5976
eV
Raw total energy
-91.6283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
4.3193
Total magnetisation
0.9464
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2W2O7 TiO4 TiO2

Computed at

2023-01-04 17:17:25.757552

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: agm004898751).

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 agm004898751
data_agm004898751
_cell_length_a     4.74407
_cell_length_b     4.74208
_cell_length_c     6.31325
_cell_angle_alpha  89.99569
_cell_angle_beta   89.99573
_cell_angle_gamma  87.40118
_cell_volume       141.88180
_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 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.49996 0.49996 0.72609 1.00000
  Ti2 Ti 0.50004 0.50004 0.27391 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21051 0.78905 0.21326 1.00000
  O2 O 0.70972 0.71007 0.00003 1.00000
  O3 O 0.78948 0.21094 0.21326 1.00000
  O4 O 0.78949 0.21095 0.78674 1.00000
  O5 O 0.29028 0.28993 0.99997 1.00000
  O6 O 0.21052 0.78906 0.78674 1.00000
  O7 O 0.67550 0.67619 0.49998 1.00000
  O8 O 0.32450 0.32381 0.50002 1.00000
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