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NaTaWO7

Alexandria ALEX

Alex-ID: agm005254899 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaTaWO7
Alex-ID
agm005254899
Elements
4
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
288.27
ų
Cell a
7.3901
Å
Cell b
7.3901
Å
Cell c
7.3901
Å
α angle
119.04
°
β angle
119.59
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTaWO7
Na
2.00 · 10.0%
Ta
2.00 · 10.0%
W
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
-2.2021
eV/atom
Corrected total energy
-165.7062
eV
Raw total energy
-147.1721
eV

Electronic Structure

Indirect band gap
0.4175
eV
Direct band gap
0.4689
eV
DOS at Fermi level
-0.6964
Total magnetisation
4.0601
μB

Additional Information

Prototype ID

ABCD7_24_spg74

Decomposition

WO3 NaO4 Na2Ta4O11 Na2W4O13

Computed at

2023-05-08 13:45:26.018327

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: agm005254899).

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 agm005254899
data_agm005254899
_cell_length_a     7.39009
_cell_length_b     7.39009
_cell_length_c     7.39009
_cell_angle_alpha  119.03550
_cell_angle_beta   119.59212
_cell_angle_gamma  91.19334
_cell_volume       288.27096
_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 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.18430 0.43430 0.75000 1.00000
  O2 O 0.81570 0.56570 0.25000 1.00000
  O3 O 0.80564 0.05564 0.11959 1.00000
  O4 O 0.43605 0.05564 0.74999 1.00000
  O5 O 0.43628 0.68628 0.75000 1.00000
  O6 O 0.43605 0.68606 0.38041 1.00000
  O7 O 0.80564 0.68606 0.75001 1.00000
  O8 O 0.81935 0.06935 0.75000 1.00000
  O9 O 0.19436 0.94436 0.88041 1.00000
  O10 O 0.56395 0.94436 0.25001 1.00000
  O11 O 0.56372 0.31372 0.25000 1.00000
  O12 O 0.56395 0.31394 0.61959 1.00000
  O13 O 0.19436 0.31394 0.24999 1.00000
  O14 O 0.18065 0.93065 0.25000 1.00000
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