Na2DyAsWO8
Alexandria ALEXAlex-ID: agm010929261 · Space group: Ibca (#73)
Basic Information
Formula
Na2DyAsWO8
Alex-ID
agm010929261
Elements
5
Sites
52
Space group
Ibca (#73)
Crystal system
orthorhombic
Volume
822.05
ų
Cell a
11.6269
Å
Cell b
11.6269
Å
Cell c
11.6269
Å
α angle
144.09
°
β angle
114.21
°
γ angle
77.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2DyAsWO8
Na
8.00 · 15.4%
Dy
4.00 · 7.7%
As
4.00 · 7.7%
W
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0257
eV/atom
Formation energy
-2.4910
eV/atom
Corrected total energy
-387.5706
eV
Raw total energy
-347.6933
eV
Electronic Structure
Indirect band gap
4.0171
eV
Direct band gap
4.0171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E8_8_spg73
Decomposition
DyAsO4 Na2WO4
Computed at
2024-09-04 05:38:02.324922
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: agm010929261).
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 agm010929261
data_agm010929261
_cell_length_a 11.62686
_cell_length_b 11.62686
_cell_length_c 11.62686
_cell_angle_alpha 144.09191
_cell_angle_beta 114.21339
_cell_angle_gamma 77.28539
_cell_volume 822.05058
_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 0.61471 0.66444 0.96348 1.00000
Na2 Na 0.20096 0.65124 0.53652 1.00000
Na3 Na 0.29904 0.83556 0.45027 1.00000
Na4 Na 0.88529 0.84876 0.04973 1.00000
Na5 Na 0.38529 0.33556 0.03652 1.00000
Na6 Na 0.79904 0.34876 0.46348 1.00000
Na7 Na 0.70096 0.16444 0.54973 1.00000
Na8 Na 0.11471 0.15124 0.95027 1.00000
Dy1 Dy 0.31701 0.25000 0.56701 1.00000
Dy2 Dy 0.18299 0.75000 0.93299 1.00000
Dy3 Dy 0.68299 0.75000 0.43299 1.00000
Dy4 Dy 0.81701 0.25000 0.06701 1.00000
As1 As 0.93490 0.75000 0.68490 1.00000
As2 As 0.56510 0.25000 0.81510 1.00000
As3 As 0.06510 0.25000 0.31510 1.00000
As4 As 0.43490 0.75000 0.18490 1.00000
W1 W 0.57149 0.82149 0.75000 1.00000
W2 W 0.92851 0.67851 0.25000 1.00000
W3 W 0.42851 0.17851 0.25000 1.00000
W4 W 0.07149 0.32149 0.75000 1.00000
O1 O 0.09331 0.81891 0.76373 1.00000
O2 O 0.55518 0.32958 0.73627 1.00000
O3 O 0.94482 0.68109 0.77440 1.00000
O4 O 0.40669 0.17042 0.72560 1.00000
O5 O 0.90669 0.18109 0.23627 1.00000
O6 O 0.44482 0.67042 0.26373 1.00000
O7 O 0.05518 0.31891 0.22560 1.00000
O8 O 0.59331 0.82958 0.27440 1.00000
O9 O 0.85631 0.94204 0.78088 1.00000
O10 O 0.66116 0.07543 0.71912 1.00000
O11 O 0.83884 0.55796 0.41427 1.00000
O12 O 0.64369 0.42457 0.08573 1.00000
O13 O 0.14369 0.05796 0.21912 1.00000
O14 O 0.33884 0.92457 0.28088 1.00000
O15 O 0.16116 0.44204 0.58573 1.00000
O16 O 0.35631 0.57543 0.91427 1.00000
O17 O 0.61367 0.67416 0.52833 1.00000
O18 O 0.64583 0.08534 0.97167 1.00000
O19 O 0.85417 0.82584 0.43951 1.00000
O20 O 0.88633 0.41466 0.06049 1.00000
O21 O 0.38633 0.32584 0.47167 1.00000
O22 O 0.35417 0.91466 0.02833 1.00000
O23 O 0.14583 0.17416 0.56049 1.00000
O24 O 0.11367 0.58534 0.93951 1.00000
O25 O 0.39787 0.79469 0.65698 1.00000
O26 O 0.63770 0.74089 0.84302 1.00000
O27 O 0.86230 0.70531 0.10318 1.00000
O28 O 0.10213 0.75911 0.39682 1.00000
O29 O 0.60213 0.20531 0.34302 1.00000
O30 O 0.36230 0.25911 0.15698 1.00000
O31 O 0.13770 0.29469 0.89682 1.00000
O32 O 0.89787 0.24089 0.60318 1.00000
