KP4N7
Alexandria ALEXAlex-ID: agm003273660 · Space group: Pnma (#62)
Basic Information
Formula
KP4N7
Alex-ID
agm003273660
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
578.79
ų
Cell a
4.7080
Å
Cell b
9.9413
Å
Cell c
12.3666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KP4N7
K
4.00 · 8.3%
N
28.00 · 58.3%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7119
eV/atom
Corrected total energy
-347.8056
eV
Raw total energy
-347.8056
eV
Electronic Structure
Indirect band gap
3.8530
eV
Direct band gap
3.8530
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C7_32_spg62
Decomposition
KP4N7
Computed at
2022-02-04 20:55:49.608851
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: agm003273660).
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 agm003273660
data_agm003273660
_cell_length_a 4.70796
_cell_length_b 9.94128
_cell_length_c 12.36658
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 578.79484
_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 0.74288 0.84801 0.25000 1.00000
K2 K 0.24288 0.65199 0.75000 1.00000
K3 K 0.25712 0.15199 0.75000 1.00000
K4 K 0.75712 0.34801 0.25000 1.00000
N1 N 0.29901 0.63153 0.25000 1.00000
N2 N 0.79901 0.86847 0.75000 1.00000
N3 N 0.70099 0.36847 0.75000 1.00000
N4 N 0.20099 0.13153 0.25000 1.00000
N5 N 0.88214 0.61386 0.39313 1.00000
N6 N 0.38214 0.88614 0.60687 1.00000
N7 N 0.11786 0.38614 0.89313 1.00000
N8 N 0.61786 0.11386 0.10687 1.00000
N9 N 0.11786 0.38614 0.60687 1.00000
N10 N 0.61786 0.11386 0.39313 1.00000
N11 N 0.88214 0.61386 0.10687 1.00000
N12 N 0.38214 0.88614 0.89313 1.00000
N13 N 0.18027 0.93896 0.39778 1.00000
N14 N 0.68027 0.56104 0.60222 1.00000
N15 N 0.81973 0.06104 0.89778 1.00000
N16 N 0.31973 0.43896 0.10222 1.00000
N17 N 0.81973 0.06104 0.60222 1.00000
N18 N 0.31973 0.43896 0.39778 1.00000
N19 N 0.18027 0.93896 0.10222 1.00000
N20 N 0.68027 0.56104 0.89778 1.00000
N21 N 0.38482 0.69972 0.45663 1.00000
N22 N 0.88482 0.80028 0.54337 1.00000
N23 N 0.61518 0.30028 0.95663 1.00000
N24 N 0.11518 0.19972 0.04337 1.00000
N25 N 0.61518 0.30028 0.54337 1.00000
N26 N 0.11518 0.19972 0.45663 1.00000
N27 N 0.38482 0.69972 0.04337 1.00000
N28 N 0.88482 0.80028 0.95663 1.00000
P1 P 0.21373 0.58852 0.36947 1.00000
P2 P 0.71373 0.91148 0.63053 1.00000
P3 P 0.78627 0.41148 0.86947 1.00000
P4 P 0.28627 0.08852 0.13053 1.00000
P5 P 0.78627 0.41148 0.63053 1.00000
P6 P 0.28627 0.08852 0.36947 1.00000
P7 P 0.21373 0.58852 0.13053 1.00000
P8 P 0.71373 0.91148 0.86947 1.00000
P9 P 0.22116 0.84332 0.49973 1.00000
P10 P 0.72116 0.65668 0.50027 1.00000
P11 P 0.77884 0.15668 0.99973 1.00000
P12 P 0.27884 0.34332 0.00027 1.00000
P13 P 0.77884 0.15668 0.50027 1.00000
P14 P 0.27884 0.34332 0.49973 1.00000
P15 P 0.22116 0.84332 0.00027 1.00000
P16 P 0.72116 0.65668 0.99973 1.00000
