NaAsW2O9
Alexandria ALEXAlex-ID: agm005229316 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
NaAsW2O9
Alex-ID
agm005229316
Elements
4
Sites
52
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
751.76
ų
Cell a
5.0128
Å
Cell b
8.7939
Å
Cell c
17.0536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaAsW2O9
Na
4.00 · 7.7%
As
4.00 · 7.7%
W
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-2.0592
eV/atom
Corrected total energy
-413.0714
eV
Raw total energy
-352.9810
eV
Electronic Structure
Indirect band gap
2.3711
eV
Direct band gap
2.3711
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D9_14_spg19
Decomposition
WO3 NaAsO3
Computed at
2024-10-09 11:09:43
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: agm005229316).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005229316
data_agm005229316
_cell_length_a 5.01280
_cell_length_b 8.79393
_cell_length_c 17.05361
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 751.76105
_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 0.33987 0.52806 0.10647 1.00000
Na2 Na 0.16013 0.47194 0.60647 1.00000
Na3 Na 0.83987 0.97194 0.89353 1.00000
Na4 Na 0.66013 0.02806 0.39353 1.00000
As1 As 0.62693 0.23186 0.22876 1.00000
As2 As 0.87307 0.76814 0.72876 1.00000
As3 As 0.12693 0.26814 0.77124 1.00000
As4 As 0.37307 0.73186 0.27124 1.00000
W1 W 0.62755 0.61853 0.45585 1.00000
W2 W 0.87245 0.38147 0.95585 1.00000
W3 W 0.12755 0.88147 0.54415 1.00000
W4 W 0.37245 0.11853 0.04415 1.00000
W5 W 0.89328 0.89527 0.15759 1.00000
W6 W 0.60672 0.10473 0.65759 1.00000
W7 W 0.39328 0.60473 0.84241 1.00000
W8 W 0.10672 0.39527 0.34241 1.00000
O1 O 0.95139 0.24821 0.39532 1.00000
O2 O 0.54861 0.75179 0.89532 1.00000
O3 O 0.45139 0.25179 0.60468 1.00000
O4 O 0.04861 0.74821 0.10468 1.00000
O5 O 0.77137 0.49981 0.52694 1.00000
O6 O 0.72863 0.50019 0.02694 1.00000
O7 O 0.27137 0.00019 0.47306 1.00000
O8 O 0.22863 0.99981 0.97306 1.00000
O9 O 0.51285 0.27273 0.13735 1.00000
O10 O 0.98715 0.72727 0.63735 1.00000
O11 O 0.01285 0.22727 0.86265 1.00000
O12 O 0.48715 0.77273 0.36265 1.00000
O13 O 0.72312 0.04721 0.24377 1.00000
O14 O 0.77688 0.95279 0.74377 1.00000
O15 O 0.22312 0.45279 0.75623 1.00000
O16 O 0.27688 0.54721 0.25623 1.00000
O17 O 0.88788 0.35725 0.24439 1.00000
O18 O 0.61212 0.64275 0.74439 1.00000
O19 O 0.38788 0.14275 0.75561 1.00000
O20 O 0.11212 0.85725 0.25561 1.00000
O21 O 0.38879 0.25072 0.30144 1.00000
O22 O 0.11121 0.74928 0.80144 1.00000
O23 O 0.88879 0.24928 0.69856 1.00000
O24 O 0.61121 0.75072 0.19856 1.00000
O25 O 0.87140 0.55648 0.37151 1.00000
O26 O 0.62860 0.44352 0.87151 1.00000
O27 O 0.37140 0.94352 0.62849 1.00000
O28 O 0.12860 0.05648 0.12849 1.00000
O29 O 0.83985 0.79867 0.47879 1.00000
O30 O 0.66015 0.20133 0.97879 1.00000
O31 O 0.33985 0.70133 0.52121 1.00000
O32 O 0.16015 0.29867 0.02121 1.00000
O33 O 0.36534 0.47167 0.41542 1.00000
O34 O 0.13466 0.52833 0.91542 1.00000
O35 O 0.86534 0.02833 0.58458 1.00000
O36 O 0.63466 0.97167 0.08458 1.00000
