WI3
Alexandria ALEXAlex-ID: agm006222033 · Space group: P4_12_12 (#92)
Basic Information
Formula
WI3
Alex-ID
agm006222033
Elements
2
Sites
96
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
4,371.16
ų
Cell a
13.0013
Å
Cell b
13.0013
Å
Cell c
25.8599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
WI3
W
24.00 · 25.0%
I
72.00 · 75.0%
Energy & Stability
Energy above hull
0.0484
eV/atom
Formation energy
-0.0942
eV/atom
Corrected total energy
-431.5318
eV
Raw total energy
-431.5318
eV
Electronic Structure
Indirect band gap
1.0681
eV
Direct band gap
1.0681
eV
DOS at Fermi level
-0.1944
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3_287_spg92
Decomposition
WI2 I
Computed at
2024-11-05 15:19:23
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: agm006222033).
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 agm006222033
data_agm006222033
_cell_length_a 13.00126
_cell_length_b 13.00126
_cell_length_c 25.85986
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 4371.16382
_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
W1 W 0.82588 0.24075 0.48469 1.00000
W2 W 0.17412 0.75925 0.98469 1.00000
W3 W 0.74075 0.67412 0.23469 1.00000
W4 W 0.25925 0.32588 0.73469 1.00000
W5 W 0.75925 0.17412 0.01531 1.00000
W6 W 0.24075 0.82588 0.51531 1.00000
W7 W 0.67412 0.74075 0.76531 1.00000
W8 W 0.32588 0.25925 0.26531 1.00000
W9 W 0.83673 0.43131 0.48428 1.00000
W10 W 0.16327 0.56869 0.98428 1.00000
W11 W 0.93131 0.66327 0.23428 1.00000
W12 W 0.06869 0.33673 0.73428 1.00000
W13 W 0.56869 0.16327 0.01572 1.00000
W14 W 0.43131 0.83673 0.51572 1.00000
W15 W 0.66327 0.93131 0.76572 1.00000
W16 W 0.33673 0.06869 0.26572 1.00000
W17 W 0.84916 0.33736 0.56672 1.00000
W18 W 0.15084 0.66264 0.06672 1.00000
W19 W 0.83736 0.65084 0.31672 1.00000
W20 W 0.16264 0.34916 0.81672 1.00000
W21 W 0.66264 0.15084 0.93328 1.00000
W22 W 0.33736 0.84916 0.43328 1.00000
W23 W 0.65084 0.83736 0.68328 1.00000
W24 W 0.34916 0.16264 0.18328 1.00000
I1 I 0.66694 0.34602 0.43440 1.00000
I2 I 0.33306 0.65398 0.93440 1.00000
I3 I 0.84602 0.83306 0.18440 1.00000
I4 I 0.15398 0.16694 0.68440 1.00000
I5 I 0.65398 0.33306 0.06560 1.00000
I6 I 0.34602 0.66694 0.56560 1.00000
I7 I 0.83306 0.84602 0.81560 1.00000
I8 I 0.16694 0.15398 0.31560 1.00000
I9 I 0.70474 0.49561 0.56324 1.00000
I10 I 0.29526 0.50439 0.06324 1.00000
I11 I 0.99561 0.79526 0.31324 1.00000
I12 I 0.00439 0.20474 0.81324 1.00000
I13 I 0.50439 0.29526 0.93676 1.00000
I14 I 0.49561 0.70474 0.43676 1.00000
I15 I 0.79526 0.99561 0.68676 1.00000
I16 I 0.20474 0.00439 0.18676 1.00000
I17 I 0.68821 0.19599 0.56460 1.00000
I18 I 0.31179 0.80401 0.06460 1.00000
I19 I 0.69599 0.81179 0.31460 1.00000
I20 I 0.30401 0.18821 0.81460 1.00000
I21 I 0.80401 0.31179 0.93540 1.00000
I22 I 0.19599 0.68821 0.43540 1.00000
I23 I 0.81179 0.69599 0.68540 1.00000
I24 I 0.18821 0.30401 0.18540 1.00000
I25 I 0.97157 0.32781 0.41886 1.00000
I26 I 0.02843 0.67219 0.91886 1.00000
I27 I 0.82781 0.52843 0.16886 1.00000
I28 I 0.17219 0.47157 0.66886 1.00000
I29 I 0.67219 0.02843 0.08114 1.00000
I30 I 0.32781 0.97157 0.58114 1.00000
I31 I 0.52843 0.82781 0.83114 1.00000
I32 I 0.47157 0.17219 0.33114 1.00000
I33 I 0.00444 0.47956 0.54641 1.00000
I34 I 0.99556 0.52044 0.04641 1.00000
I35 I 0.97956 0.49556 0.29641 1.00000
I36 I 0.02044 0.50444 0.79641 1.00000
I37 I 0.52044 0.99556 0.95359 1.00000
I38 I 0.47956 0.00444 0.45359 1.00000
I39 I 0.49556 0.97956 0.70359 1.00000
I40 I 0.50444 0.02044 0.20359 1.00000
I41 I 0.98802 0.17818 0.54857 1.00000
I42 I 0.01198 0.82182 0.04857 1.00000
I43 I 0.67818 0.51198 0.29857 1.00000
I44 I 0.32182 0.48802 0.79857 1.00000
I45 I 0.82182 0.01198 0.95143 1.00000
I46 I 0.17818 0.98802 0.45143 1.00000
I47 I 0.51198 0.67818 0.70143 1.00000
I48 I 0.48802 0.32182 0.20143 1.00000
I49 I 0.80518 0.05589 0.42898 1.00000
I50 I 0.19482 0.94411 0.92898 1.00000
I51 I 0.55589 0.69482 0.17898 1.00000
I52 I 0.44411 0.30518 0.67898 1.00000
I53 I 0.94411 0.19482 0.07102 1.00000
I54 I 0.05589 0.80518 0.57102 1.00000
I55 I 0.69482 0.55589 0.82102 1.00000
I56 I 0.30518 0.44411 0.32102 1.00000
I57 I 0.83699 0.62983 0.43034 1.00000
I58 I 0.16301 0.37017 0.93034 1.00000
I59 I 0.12983 0.66301 0.18034 1.00000
I60 I 0.87017 0.33699 0.68034 1.00000
I61 I 0.37017 0.16301 0.06966 1.00000
I62 I 0.62983 0.83699 0.56966 1.00000
I63 I 0.66301 0.12983 0.81966 1.00000
I64 I 0.33699 0.87017 0.31966 1.00000
I65 I 0.12542 0.83373 0.69764 1.00000
I66 I 0.87458 0.16627 0.19764 1.00000
I67 I 0.33373 0.37458 0.44764 1.00000
I68 I 0.66627 0.62542 0.94764 1.00000
I69 I 0.16627 0.87458 0.80236 1.00000
I70 I 0.83373 0.12542 0.30236 1.00000
I71 I 0.37458 0.33373 0.55236 1.00000
I72 I 0.62542 0.66627 0.05236 1.00000
