KNa2WN3
Alexandria ALEXAlex-ID: agm005282943 · Space group: Pca2_1 (#29)
Basic Information
Formula
KNa2WN3
Alex-ID
agm005282943
Elements
4
Sites
56
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
969.48
ų
Cell a
6.3422
Å
Cell b
12.2445
Å
Cell c
12.4841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNa2WN3
K
8.00 · 14.3%
Na
16.00 · 28.6%
W
8.00 · 14.3%
N
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6202
eV/atom
Corrected total energy
-359.1371
eV
Raw total energy
-359.1371
eV
Electronic Structure
Indirect band gap
1.9939
eV
Direct band gap
2.0593
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3_60_spg29
Decomposition
KNa2WN3
Computed at
2022-12-20 03:53:13.435903
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: agm005282943).
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 agm005282943
data_agm005282943
_cell_length_a 6.34221
_cell_length_b 12.24454
_cell_length_c 12.48407
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 969.48114
_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
K1 K 0.39927 0.24950 0.70205 1.00000
K2 K 0.60073 0.74950 0.29795 1.00000
K3 K 0.39927 0.74950 0.79795 1.00000
K4 K 0.60073 0.24950 0.20205 1.00000
K5 K 0.91612 0.49469 0.02281 1.00000
K6 K 0.08388 0.99469 0.97719 1.00000
K7 K 0.08388 0.49469 0.52281 1.00000
K8 K 0.91612 0.99469 0.47719 1.00000
Na1 Na 0.87190 0.24338 0.61834 1.00000
Na2 Na 0.12810 0.74338 0.38166 1.00000
Na3 Na 0.87190 0.74338 0.88166 1.00000
Na4 Na 0.12810 0.24338 0.11834 1.00000
Na5 Na 0.50197 0.37472 0.97053 1.00000
Na6 Na 0.49803 0.87472 0.02947 1.00000
Na7 Na 0.54317 0.62362 0.53708 1.00000
Na8 Na 0.45683 0.12362 0.46292 1.00000
Na9 Na 0.45683 0.62362 0.03708 1.00000
Na10 Na 0.54317 0.12362 0.96292 1.00000
Na11 Na 0.49803 0.37472 0.47053 1.00000
Na12 Na 0.50197 0.87472 0.52947 1.00000
Na13 Na 0.24249 0.49899 0.77041 1.00000
Na14 Na 0.75751 0.99899 0.22959 1.00000
Na15 Na 0.75751 0.49899 0.27041 1.00000
Na16 Na 0.24249 0.99899 0.72959 1.00000
W1 W 0.97319 0.25250 0.87863 1.00000
W2 W 0.02681 0.75250 0.12137 1.00000
W3 W 0.97319 0.75250 0.62137 1.00000
W4 W 0.02681 0.25250 0.37863 1.00000
W5 W 0.73142 0.50057 0.75247 1.00000
W6 W 0.26858 0.00057 0.24753 1.00000
W7 W 0.26858 0.50057 0.25247 1.00000
W8 W 0.73142 0.00057 0.74753 1.00000
N1 N 0.92557 0.38274 0.79090 1.00000
N2 N 0.07443 0.88274 0.20910 1.00000
N3 N 0.90426 0.62314 0.70613 1.00000
N4 N 0.09574 0.12314 0.29387 1.00000
N5 N 0.09574 0.62314 0.20613 1.00000
N6 N 0.90426 0.12314 0.79387 1.00000
N7 N 0.07443 0.38274 0.29090 1.00000
N8 N 0.92557 0.88274 0.70910 1.00000
N9 N 0.81696 0.25805 0.00229 1.00000
N10 N 0.18304 0.75805 0.99771 1.00000
N11 N 0.81696 0.75805 0.49771 1.00000
N12 N 0.18304 0.25805 0.50229 1.00000
N13 N 0.54836 0.45653 0.64666 1.00000
N14 N 0.45164 0.95653 0.35334 1.00000
N15 N 0.57315 0.54333 0.86848 1.00000
N16 N 0.42685 0.04333 0.13152 1.00000
N17 N 0.42685 0.54333 0.36848 1.00000
N18 N 0.57315 0.04333 0.63152 1.00000
N19 N 0.45164 0.45653 0.14666 1.00000
N20 N 0.54836 0.95653 0.85334 1.00000
N21 N 0.24992 0.24345 0.91866 1.00000
N22 N 0.75008 0.74345 0.08134 1.00000
N23 N 0.24992 0.74345 0.58134 1.00000
N24 N 0.75008 0.24345 0.41866 1.00000
