K2Mn(BH4)4
Alexandria ALEXAlex-ID: agm005235092 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Mn(BH4)4
Alex-ID
agm005235092
Elements
4
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
970.69
ų
Cell a
8.1799
Å
Cell b
9.8191
Å
Cell c
13.3066
Å
α angle
90.00
°
β angle
114.74
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Mn(BH4)4
K
8.00 · 8.7%
Mn
4.00 · 4.3%
B
16.00 · 17.4%
H
64.00 · 69.6%
Energy & Stability
Energy above hull
0.0161
eV/atom
Formation energy
-0.3232
eV/atom
Corrected total energy
-389.4091
eV
Raw total energy
-389.4091
eV
Electronic Structure
Indirect band gap
2.1558
eV
Direct band gap
2.1615
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
AB2C4D16_28_spg14
Decomposition
KBH4 K(BH)6 MnB BH9
Computed at
2024-10-19 17:08:10
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: agm005235092).
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 agm005235092
data_agm005235092
_cell_length_a 8.17994
_cell_length_b 9.81914
_cell_length_c 13.30659
_cell_angle_alpha 90.00000
_cell_angle_beta 114.73986
_cell_angle_gamma 90.00000
_cell_volume 970.68851
_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 0.27318 0.14262 0.05154 1.00000
K2 K 0.27318 0.35738 0.55154 1.00000
K3 K 0.72682 0.85738 0.94846 1.00000
K4 K 0.72682 0.64262 0.44846 1.00000
K5 K 0.00619 0.99627 0.69548 1.00000
K6 K 0.00619 0.50373 0.19548 1.00000
K7 K 0.99381 0.00373 0.30452 1.00000
K8 K 0.99381 0.49627 0.80452 1.00000
Mn1 Mn 0.63558 0.28544 0.91494 1.00000
Mn2 Mn 0.63558 0.21456 0.41494 1.00000
Mn3 Mn 0.36442 0.71456 0.08506 1.00000
Mn4 Mn 0.36442 0.78544 0.58506 1.00000
B1 B 0.13785 0.82341 0.13226 1.00000
B2 B 0.13785 0.67659 0.63226 1.00000
B3 B 0.86215 0.17659 0.86774 1.00000
B4 B 0.86215 0.32341 0.36774 1.00000
B5 B 0.31196 0.22393 0.31182 1.00000
B6 B 0.31196 0.27607 0.81182 1.00000
B7 B 0.68804 0.77607 0.68818 1.00000
B8 B 0.68804 0.72393 0.18818 1.00000
B9 B 0.69535 0.14056 0.07317 1.00000
B10 B 0.69535 0.35944 0.57317 1.00000
B11 B 0.30465 0.85944 0.92683 1.00000
B12 B 0.30465 0.64056 0.42683 1.00000
B13 B 0.69598 0.97238 0.41592 1.00000
B14 B 0.69598 0.52762 0.91592 1.00000
B15 B 0.30402 0.02762 0.58408 1.00000
B16 B 0.30402 0.47238 0.08408 1.00000
H1 H 0.09603 0.74053 0.05478 1.00000
H2 H 0.09603 0.75947 0.55478 1.00000
H3 H 0.90397 0.25947 0.94522 1.00000
H4 H 0.90397 0.24053 0.44522 1.00000
H5 H 0.30359 0.84051 0.18011 1.00000
H6 H 0.30359 0.65949 0.68011 1.00000
H7 H 0.69641 0.15949 0.81989 1.00000
H8 H 0.69641 0.34051 0.31989 1.00000
H9 H 0.08920 0.77940 0.20068 1.00000
H10 H 0.08920 0.72060 0.70068 1.00000
H11 H 0.91080 0.22060 0.79932 1.00000
H12 H 0.91080 0.27940 0.29932 1.00000
H13 H 0.06975 0.93304 0.09456 1.00000
H14 H 0.06975 0.56696 0.59456 1.00000
H15 H 0.93025 0.06696 0.90544 1.00000
H16 H 0.93025 0.43304 0.40544 1.00000
H17 H 0.20755 0.15213 0.23812 1.00000
H18 H 0.20755 0.34787 0.73812 1.00000
H19 H 0.79245 0.84787 0.76188 1.00000
H20 H 0.79245 0.65213 0.26188 1.00000
H21 H 0.23943 0.32156 0.33209 1.00000
H22 H 0.23943 0.17844 0.83209 1.00000
H23 H 0.76057 0.67844 0.66791 1.00000
H24 H 0.76057 0.82156 0.16791 1.00000
H25 H 0.42433 0.26800 0.27935 1.00000
H26 H 0.42433 0.23200 0.77935 1.00000
H27 H 0.57567 0.73200 0.72065 1.00000
H28 H 0.57567 0.76800 0.22065 1.00000
H29 H 0.38369 0.15346 0.39657 1.00000
H30 H 0.38369 0.34654 0.89657 1.00000
H31 H 0.61631 0.84654 0.60343 1.00000
H32 H 0.61631 0.65346 0.10343 1.00000
H33 H 0.58260 0.10869 0.97925 1.00000
H34 H 0.58260 0.39131 0.47925 1.00000
H35 H 0.41740 0.89131 0.02075 1.00000
H36 H 0.41740 0.60869 0.52075 1.00000
H37 H 0.83390 0.07788 0.09346 1.00000
H38 H 0.83390 0.42212 0.59346 1.00000
H39 H 0.16610 0.92212 0.90654 1.00000
H40 H 0.16610 0.57788 0.40654 1.00000
H41 H 0.63182 0.11954 0.13953 1.00000
H42 H 0.63182 0.38046 0.63953 1.00000
H43 H 0.36818 0.88046 0.86047 1.00000
H44 H 0.36818 0.61954 0.36047 1.00000
H45 H 0.72989 0.26458 0.07786 1.00000
H46 H 0.72989 0.23542 0.57786 1.00000
H47 H 0.27011 0.73542 0.92214 1.00000
H48 H 0.27011 0.76458 0.42214 1.00000
H49 H 0.66618 0.04667 0.33423 1.00000
H50 H 0.66618 0.45333 0.83423 1.00000
H51 H 0.33382 0.95333 0.66577 1.00000
H52 H 0.33382 0.54667 0.16577 1.00000
H53 H 0.69964 0.04031 0.49612 1.00000
H54 H 0.69964 0.45969 0.99612 1.00000
H55 H 0.30036 0.95969 0.50388 1.00000
H56 H 0.30036 0.54031 0.00388 1.00000
H57 H 0.84414 0.91962 0.44443 1.00000
H58 H 0.84414 0.58038 0.94443 1.00000
H59 H 0.15586 0.08038 0.55557 1.00000
H60 H 0.15586 0.41962 0.05557 1.00000
H61 H 0.57250 0.89237 0.39175 1.00000
H62 H 0.57250 0.60763 0.89175 1.00000
H63 H 0.42750 0.10763 0.60825 1.00000
H64 H 0.42750 0.39237 0.10825 1.00000
