Ta2WO8
Alexandria ALEXAlex-ID: agm005258513 · Space group: Pc (#7)
Basic Information
Formula
Ta2WO8
Alex-ID
agm005258513
Elements
3
Sites
88
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,190.93
ų
Cell a
18.1575
Å
Cell b
3.8739
Å
Cell c
16.9309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta2WO8
Ta
16.00 · 18.2%
W
8.00 · 9.1%
O
64.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9157
eV/atom
Corrected total energy
-867.1784
eV
Raw total energy
-787.4238
eV
Electronic Structure
Indirect band gap
1.7928
eV
Direct band gap
2.3735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C8_93_spg7
Decomposition
Ta2WO8
Computed at
2023-04-17 18:43:48.497384
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: agm005258513).
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 agm005258513
data_agm005258513
_cell_length_a 18.15749
_cell_length_b 3.87390
_cell_length_c 16.93093
_cell_angle_alpha 90.00206
_cell_angle_beta 89.99992
_cell_angle_gamma 89.99999
_cell_volume 1190.92712
_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
Ta1 Ta 0.90192 0.99650 0.25124 1.00000
Ta2 Ta 0.09808 0.99650 0.75124 1.00000
Ta3 Ta 0.04987 0.00026 0.37163 1.00000
Ta4 Ta 0.95013 0.00026 0.87163 1.00000
Ta5 Ta 0.21998 0.01203 0.24996 1.00000
Ta6 Ta 0.78002 0.01207 0.74997 1.00000
Ta7 Ta 0.15967 0.99938 0.55874 1.00000
Ta8 Ta 0.84033 0.99938 0.05875 1.00000
Ta9 Ta 0.15328 0.00057 0.94184 1.00000
Ta10 Ta 0.84672 0.00057 0.44183 1.00000
Ta11 Ta 0.54901 0.99935 0.13167 1.00000
Ta12 Ta 0.54824 0.99877 0.36856 1.00000
Ta13 Ta 0.45099 0.99935 0.63167 1.00000
Ta14 Ta 0.45176 0.99877 0.86856 1.00000
Ta15 Ta 0.40366 0.00399 0.24781 1.00000
Ta16 Ta 0.59634 0.00398 0.74781 1.00000
W1 W 0.04629 0.97310 0.13240 1.00000
W2 W 0.95371 0.97310 0.63240 1.00000
W3 W 0.65820 0.98207 0.55903 1.00000
W4 W 0.34180 0.98207 0.05903 1.00000
W5 W 0.34339 0.97988 0.43807 1.00000
W6 W 0.65661 0.97988 0.93807 1.00000
W7 W 0.72140 0.03958 0.25123 1.00000
W8 W 0.27860 0.03958 0.75123 1.00000
O1 O 0.25223 0.99932 0.00558 1.00000
O2 O 0.25350 0.99902 0.49187 1.00000
O3 O 0.74650 0.99902 0.99187 1.00000
O4 O 0.74777 0.99932 0.50558 1.00000
O5 O 0.43782 0.00017 0.13006 1.00000
O6 O 0.43595 0.00018 0.36686 1.00000
O7 O 0.56218 0.00017 0.63006 1.00000
O8 O 0.56405 0.00018 0.86686 1.00000
O9 O 0.31003 0.00128 0.17148 1.00000
O10 O 0.68997 0.00129 0.67148 1.00000
O11 O 0.30822 0.00072 0.32401 1.00000
O12 O 0.69178 0.00072 0.82401 1.00000
O13 O 0.01580 0.99695 0.24848 1.00000
O14 O 0.98420 0.99695 0.74848 1.00000
O15 O 0.59007 0.99916 0.02146 1.00000
O16 O 0.58891 0.00031 0.47696 1.00000
O17 O 0.40993 0.99916 0.52146 1.00000
O18 O 0.41109 0.00030 0.97696 1.00000
O19 O 0.65196 0.00571 0.17033 1.00000
O20 O 0.65008 0.00403 0.33055 1.00000
O21 O 0.34804 0.00571 0.67033 1.00000
O22 O 0.34992 0.00403 0.83055 1.00000
O23 O 0.27548 0.51384 0.75229 1.00000
O24 O 0.72452 0.51383 0.25229 1.00000
O25 O 0.34271 0.49671 0.06318 1.00000
O26 O 0.34244 0.49591 0.43257 1.00000
O27 O 0.65729 0.49671 0.56318 1.00000
O28 O 0.65756 0.49591 0.93258 1.00000
O29 O 0.95982 0.49267 0.63068 1.00000
O30 O 0.96068 0.49997 0.87378 1.00000
O31 O 0.04017 0.49267 0.13069 1.00000
O32 O 0.03932 0.49997 0.37378 1.00000
O33 O 0.10266 0.49931 0.75095 1.00000
O34 O 0.89734 0.49931 0.25096 1.00000
O35 O 0.59943 0.50175 0.74895 1.00000
O36 O 0.40057 0.50175 0.24894 1.00000
O37 O 0.54269 0.50056 0.37592 1.00000
O38 O 0.54661 0.50072 0.12284 1.00000
O39 O 0.45339 0.50072 0.62284 1.00000
O40 O 0.45731 0.50056 0.87592 1.00000
O41 O 0.17199 0.50000 0.56375 1.00000
O42 O 0.82800 0.50000 0.06375 1.00000
O43 O 0.16287 0.50057 0.94757 1.00000
O44 O 0.83713 0.50057 0.44756 1.00000
O45 O 0.22338 0.50388 0.24103 1.00000
O46 O 0.77663 0.50389 0.74103 1.00000
O47 O 0.14285 0.99710 0.16686 1.00000
O48 O 0.14774 0.00179 0.33033 1.00000
O49 O 0.85714 0.99710 0.66685 1.00000
O50 O 0.85225 0.00180 0.83033 1.00000
O51 O 0.07685 0.99888 0.02539 1.00000
O52 O 0.08796 0.99976 0.47811 1.00000
O53 O 0.92315 0.99888 0.52538 1.00000
O54 O 0.91204 0.99976 0.97811 1.00000
O55 O 0.51959 0.00086 0.24915 1.00000
O56 O 0.48042 0.00085 0.74915 1.00000
O57 O 0.80695 0.00217 0.17829 1.00000
O58 O 0.19305 0.00217 0.67829 1.00000
O59 O 0.19434 0.00292 0.82857 1.00000
O60 O 0.80566 0.00292 0.32858 1.00000
O61 O 0.06512 0.99832 0.63107 1.00000
O62 O 0.93488 0.99833 0.13107 1.00000
O63 O 0.06556 0.99993 0.86890 1.00000
O64 O 0.93444 0.99993 0.36889 1.00000
