K15W7N19
Alexandria ALEXAlex-ID: agm005239503 · Space group: P-1 (#2)
Basic Information
Formula
K15W7N19
Alex-ID
agm005239503
Elements
3
Sites
82
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,687.34
ų
Cell a
6.8719
Å
Cell b
12.6347
Å
Cell c
19.7861
Å
α angle
90.68
°
β angle
94.27
°
γ angle
99.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K15W7N19
K
30.00 · 36.6%
W
14.00 · 17.1%
N
38.00 · 46.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6644
eV/atom
Corrected total energy
-571.0812
eV
Raw total energy
-571.0812
eV
Electronic Structure
Indirect band gap
1.5083
eV
Direct band gap
1.5173
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.2557
μB
Additional Information
Prototype ID
A7B15C19_0_spg2
Decomposition
K15W7N19
Computed at
2023-03-27 15:12:11.488467
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: agm005239503).
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 agm005239503
data_agm005239503
_cell_length_a 6.87190
_cell_length_b 12.63467
_cell_length_c 19.78607
_cell_angle_alpha 90.68179
_cell_angle_beta 94.26635
_cell_angle_gamma 99.85480
_cell_volume 1687.33943
_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 0.52490 0.62483 0.43966 1.00000
K2 K 0.47510 0.37517 0.56034 1.00000
K3 K 0.60668 0.13308 0.65183 1.00000
K4 K 0.39332 0.86692 0.34817 1.00000
K5 K 0.72061 0.01586 0.18802 1.00000
K6 K 0.27939 0.98414 0.81198 1.00000
K7 K 0.93568 0.03574 0.37161 1.00000
K8 K 0.06432 0.96426 0.62839 1.00000
K9 K 0.77793 0.75426 0.28192 1.00000
K10 K 0.22207 0.24574 0.71808 1.00000
K11 K 0.85213 0.16526 0.83580 1.00000
K12 K 0.14787 0.83474 0.16420 1.00000
K13 K 0.87561 0.90151 0.89973 1.00000
K14 K 0.12439 0.09849 0.10027 1.00000
K15 K 0.72297 0.08200 0.00251 1.00000
K16 K 0.27703 0.91800 0.99749 1.00000
K17 K 0.63740 0.90561 0.52174 1.00000
K18 K 0.36260 0.09439 0.47826 1.00000
K19 K 0.60384 0.45522 0.28703 1.00000
K20 K 0.39616 0.54478 0.71297 1.00000
K21 K 0.97155 0.34454 0.01329 1.00000
K22 K 0.02845 0.65546 0.98671 1.00000
K23 K 0.92231 0.67429 0.78990 1.00000
K24 K 0.07769 0.32571 0.21010 1.00000
K25 K 0.72345 0.24631 0.39545 1.00000
K26 K 0.27655 0.75369 0.60455 1.00000
K27 K 0.60581 0.37956 0.84098 1.00000
K28 K 0.39419 0.62044 0.15902 1.00000
K29 K 0.00000 0.50000 0.50000 1.00000
K30 K 0.50000 0.50000 0.00000 1.00000
W1 W 0.57691 0.27103 0.12271 1.00000
W2 W 0.42309 0.72897 0.87729 1.00000
W3 W 0.85936 0.41422 0.68625 1.00000
W4 W 0.14064 0.58578 0.31375 1.00000
W5 W 0.75062 0.66357 0.60655 1.00000
W6 W 0.24938 0.33643 0.39345 1.00000
W7 W 0.99960 0.77452 0.44929 1.00000
W8 W 0.00040 0.22548 0.55071 1.00000
W9 W 0.86574 0.54913 0.14133 1.00000
W10 W 0.13426 0.45087 0.85867 1.00000
W11 W 0.65195 0.87863 0.72823 1.00000
W12 W 0.34805 0.12137 0.27177 1.00000
W13 W 0.68305 0.79098 0.05583 1.00000
W14 W 0.31695 0.20902 0.94417 1.00000
N1 N 0.79171 0.20819 0.11821 1.00000
N2 N 0.20829 0.79181 0.88179 1.00000
N3 N 0.93841 0.32840 0.61794 1.00000
N4 N 0.06159 0.67160 0.38206 1.00000
N5 N 0.56062 0.07018 0.31051 1.00000
N6 N 0.43938 0.92982 0.68949 1.00000
N7 N 0.57859 0.79465 0.80831 1.00000
N8 N 0.42141 0.20535 0.19169 1.00000
N9 N 0.65991 0.42402 0.14121 1.00000
N10 N 0.34009 0.57598 0.85879 1.00000
N11 N 0.50004 0.39663 0.42170 1.00000
N12 N 0.49996 0.60337 0.57830 1.00000
N13 N 0.78056 0.12494 0.52574 1.00000
N14 N 0.21944 0.87506 0.47426 1.00000
N15 N 0.89651 0.70279 0.52985 1.00000
N16 N 0.10349 0.29721 0.47015 1.00000
N17 N 0.90284 0.89469 0.05487 1.00000
N18 N 0.09716 0.10531 0.94513 1.00000
N19 N 0.80129 0.83547 0.40878 1.00000
N20 N 0.19871 0.16453 0.59122 1.00000
N21 N 0.74701 0.78579 0.66157 1.00000
N22 N 0.25299 0.21421 0.33843 1.00000
N23 N 0.93565 0.48059 0.90539 1.00000
N24 N 0.06435 0.51941 0.09461 1.00000
N25 N 0.57545 0.75534 0.96222 1.00000
N26 N 0.42455 0.24466 0.03778 1.00000
N27 N 0.75858 0.66212 0.09864 1.00000
N28 N 0.24142 0.33788 0.90136 1.00000
N29 N 0.85221 0.99132 0.75141 1.00000
N30 N 0.14779 0.00868 0.24859 1.00000
N31 N 0.96613 0.58982 0.23271 1.00000
N32 N 0.03387 0.41018 0.76729 1.00000
N33 N 0.87323 0.55923 0.65812 1.00000
N34 N 0.12677 0.44077 0.34188 1.00000
N35 N 0.60938 0.36009 0.70477 1.00000
N36 N 0.39062 0.63991 0.29523 1.00000
N37 N 0.49886 0.83968 0.10461 1.00000
N38 N 0.50114 0.16032 0.89539 1.00000
