K2MnB4(H5N)4
Alexandria ALEXAlex-ID: agm006301596 · Space group: I4_1/a (#88)
Basic Information
Formula
K2MnB4(H5N)4
Alex-ID
agm006301596
Elements
5
Sites
62
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
639.37
ų
Cell a
9.6522
Å
Cell b
9.6522
Å
Cell c
9.6522
Å
α angle
119.63
°
β angle
119.63
°
γ angle
90.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2MnB4(H5N)4
K
4.00 · 6.5%
Mn
2.00 · 3.2%
B
8.00 · 12.9%
H
40.00 · 64.5%
N
8.00 · 12.9%
Energy & Stability
Energy above hull
0.0672
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-299.3458
eV
Raw total energy
-299.3458
eV
Electronic Structure
Indirect band gap
2.5761
eV
Direct band gap
2.5954
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
AB2C4D4E20_3_spg88
Decomposition
KBH4 H9N Mn4H3 BN H3N
Computed at
2024-01-29 00:41:10.471617
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: agm006301596).
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 agm006301596
data_agm006301596
_cell_length_a 9.65223
_cell_length_b 9.65223
_cell_length_c 9.65223
_cell_angle_alpha 119.63103
_cell_angle_beta 119.63103
_cell_angle_gamma 90.64027
_cell_volume 639.37166
_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 0.87500 0.12500 0.25000 1.00000
K2 K 0.87500 0.62500 0.75000 1.00000
K3 K 0.87500 0.12500 0.75000 1.00000
K4 K 0.37500 0.12500 0.25000 1.00000
Mn1 Mn 0.25000 0.75000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
B1 B 0.13994 0.88211 0.78127 1.00000
B2 B 0.10085 0.35868 0.21873 1.00000
B3 B 0.63211 0.35085 0.24217 1.00000
B4 B 0.10868 0.38994 0.75783 1.00000
B5 B 0.61006 0.36789 0.71873 1.00000
B6 B 0.64915 0.89132 0.28127 1.00000
B7 B 0.11789 0.89915 0.25783 1.00000
B8 B 0.64132 0.86006 0.74217 1.00000
H1 H 0.19908 0.03137 0.84622 1.00000
H2 H 0.18515 0.35285 0.15378 1.00000
H3 H 0.78137 0.43515 0.33229 1.00000
H4 H 0.10285 0.44908 0.66771 1.00000
H5 H 0.55092 0.21863 0.65378 1.00000
H6 H 0.56485 0.89715 0.34622 1.00000
H7 H 0.96863 0.81485 0.16771 1.00000
H8 H 0.64715 0.80092 0.83229 1.00000
H9 H 0.99611 0.81858 0.63005 1.00000
H10 H 0.18853 0.36605 0.36995 1.00000
H11 H 0.56858 0.43853 0.32248 1.00000
H12 H 0.11605 0.24611 0.67752 1.00000
H13 H 0.75389 0.43142 0.86995 1.00000
H14 H 0.56147 0.88395 0.13005 1.00000
H15 H 0.18142 0.81147 0.17752 1.00000
H16 H 0.63395 0.00389 0.82248 1.00000
H17 H 0.12652 0.88040 0.90149 1.00000
H18 H 0.97891 0.22504 0.09851 1.00000
H19 H 0.63040 0.22891 0.25387 1.00000
H20 H 0.97504 0.37652 0.74613 1.00000
H21 H 0.62348 0.36960 0.59851 1.00000
H22 H 0.77109 0.02496 0.40149 1.00000
H23 H 0.11960 0.02109 0.24613 1.00000
H24 H 0.77496 0.87348 0.75387 1.00000
H25 H 0.37795 0.83518 0.85987 1.00000
H26 H 0.97531 0.51808 0.14013 1.00000
H27 H 0.58518 0.22531 0.95723 1.00000
H28 H 0.26808 0.62795 0.04277 1.00000
H29 H 0.37205 0.41482 0.64013 1.00000
H30 H 0.77469 0.73192 0.35987 1.00000
H31 H 0.16482 0.02469 0.54277 1.00000
H32 H 0.48192 0.62205 0.45723 1.00000
H33 H 0.21637 0.66230 0.70307 1.00000
H34 H 0.95924 0.51330 0.29693 1.00000
H35 H 0.41230 0.20924 0.94593 1.00000
H36 H 0.26330 0.46637 0.05407 1.00000
H37 H 0.53363 0.58770 0.79693 1.00000
H38 H 0.79076 0.73670 0.20307 1.00000
H39 H 0.33770 0.04076 0.55407 1.00000
H40 H 0.48670 0.78363 0.44593 1.00000
N1 N 0.25616 0.78086 0.73768 1.00000
N2 N 0.04319 0.51848 0.26232 1.00000
N3 N 0.53086 0.29319 0.02470 1.00000
N4 N 0.26848 0.50616 0.97530 1.00000
N5 N 0.49384 0.46914 0.76232 1.00000
N6 N 0.70681 0.73152 0.23768 1.00000
N7 N 0.21914 0.95681 0.47530 1.00000
N8 N 0.48152 0.74384 0.52470 1.00000
