K2Zn(H2N)4
Alexandria ALEXAlex-ID: agm005276784 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Zn(H2N)4
Alex-ID
agm005276784
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
723.08
ų
Cell a
7.4561
Å
Cell b
7.5809
Å
Cell c
13.3159
Å
α angle
106.12
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Zn(H2N)4
K
8.00 · 13.3%
Zn
4.00 · 6.7%
H
32.00 · 53.3%
N
16.00 · 26.7%
Energy & Stability
Energy above hull
0.0041
eV/atom
Formation energy
-0.5290
eV/atom
Corrected total energy
-276.5833
eV
Raw total energy
-276.5833
eV
Electronic Structure
Indirect band gap
2.0347
eV
Direct band gap
2.0347
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D8_43_spg14
Decomposition
K2Zn(H2N)4
Computed at
2024-10-05 13:15:55
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: agm005276784).
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 agm005276784
data_agm005276784
_cell_length_a 7.45615
_cell_length_b 7.58092
_cell_length_c 13.31588
_cell_angle_alpha 106.12091
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 723.07684
_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 0.62248 0.07931 0.89620 1.00000
K2 K 0.12248 0.92069 0.60380 1.00000
K3 K 0.37752 0.92069 0.10380 1.00000
K4 K 0.87752 0.07931 0.39620 1.00000
K5 K 0.63752 0.58098 0.90062 1.00000
K6 K 0.13752 0.41902 0.59938 1.00000
K7 K 0.36248 0.41902 0.09938 1.00000
K8 K 0.86248 0.58098 0.40062 1.00000
Zn1 Zn 0.73567 0.20608 0.65400 1.00000
Zn2 Zn 0.23567 0.79392 0.84600 1.00000
Zn3 Zn 0.26433 0.79392 0.34600 1.00000
Zn4 Zn 0.76433 0.20608 0.15400 1.00000
H1 H 0.73589 0.85534 0.60904 1.00000
H2 H 0.23589 0.14466 0.89096 1.00000
H3 H 0.26411 0.14466 0.39096 1.00000
H4 H 0.76411 0.85534 0.10904 1.00000
H5 H 0.62303 0.91347 0.52070 1.00000
H6 H 0.12303 0.08653 0.97930 1.00000
H7 H 0.37697 0.08653 0.47930 1.00000
H8 H 0.87697 0.91347 0.02070 1.00000
H9 H 0.63153 0.37536 0.52405 1.00000
H10 H 0.13153 0.62464 0.97595 1.00000
H11 H 0.36847 0.62464 0.47595 1.00000
H12 H 0.86847 0.37536 0.02405 1.00000
H13 H 0.75714 0.51185 0.60926 1.00000
H14 H 0.25714 0.48815 0.89074 1.00000
H15 H 0.24286 0.48815 0.39074 1.00000
H16 H 0.74286 0.51185 0.10926 1.00000
H17 H 0.98205 0.15941 0.78875 1.00000
H18 H 0.48205 0.84059 0.71125 1.00000
H19 H 0.01795 0.84059 0.21125 1.00000
H20 H 0.51795 0.15941 0.28875 1.00000
H21 H 0.98883 0.37023 0.78956 1.00000
H22 H 0.48883 0.62977 0.71044 1.00000
H23 H 0.01117 0.62977 0.21044 1.00000
H24 H 0.51117 0.37023 0.28956 1.00000
H25 H 0.43859 0.36423 0.73125 1.00000
H26 H 0.93859 0.63577 0.76875 1.00000
H27 H 0.56141 0.63577 0.26875 1.00000
H28 H 0.06141 0.36423 0.23125 1.00000
H29 H 0.42312 0.15301 0.72814 1.00000
H30 H 0.92312 0.84699 0.77186 1.00000
H31 H 0.57688 0.84699 0.27186 1.00000
H32 H 0.07688 0.15301 0.22814 1.00000
N1 N 0.74429 0.93706 0.55904 1.00000
N2 N 0.24429 0.06294 0.94096 1.00000
N3 N 0.25571 0.06294 0.44096 1.00000
N4 N 0.75571 0.93706 0.05904 1.00000
N5 N 0.75567 0.38151 0.55867 1.00000
N6 N 0.25567 0.61849 0.94133 1.00000
N7 N 0.24433 0.61849 0.44133 1.00000
N8 N 0.74433 0.38151 0.05867 1.00000
N9 N 0.96962 0.24165 0.73948 1.00000
N10 N 0.46962 0.75835 0.76052 1.00000
N11 N 0.03038 0.75835 0.26052 1.00000
N12 N 0.53038 0.24165 0.23948 1.00000
N13 N 0.51134 0.26112 0.74812 1.00000
N14 N 0.01134 0.73888 0.75188 1.00000
N15 N 0.48866 0.73888 0.25188 1.00000
N16 N 0.98866 0.26112 0.24812 1.00000
