K5MnH4(C2O7)2
Alexandria ALEXAlex-ID: agm006310697 · Space group: P-42_1c (#114)
Basic Information
Formula
K5MnH4(C2O7)2
Alex-ID
agm006310697
Elements
5
Sites
56
Space group
P-42_1c (#114)
Crystal system
tetragonal
Volume
839.68
ų
Cell a
8.0556
Å
Cell b
8.0556
Å
Cell c
12.9395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5MnH4(C2O7)2
K
10.00 · 17.9%
Mn
2.00 · 3.6%
H
8.00 · 14.3%
C
8.00 · 14.3%
O
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0220
eV/atom
Formation energy
-1.9206
eV/atom
Corrected total energy
-375.4512
eV
Raw total energy
-352.4254
eV
Electronic Structure
Indirect band gap
0.0035
eV
Direct band gap
0.0077
eV
DOS at Fermi level
14.1987
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB4C4D5E14_0_spg114
Decomposition
KHCO3 K2H2CO4 Mn2O3 K2CO3
Computed at
2024-01-29 01:44:10.674114
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: agm006310697).
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 agm006310697
data_agm006310697
_cell_length_a 8.05560
_cell_length_b 8.05560
_cell_length_c 12.93951
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 839.67929
_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 0.50000 0.50000 0.50000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
K3 K 0.82475 0.31420 0.71162 1.00000
K4 K 0.32475 0.18580 0.78838 1.00000
K5 K 0.17525 0.68580 0.71162 1.00000
K6 K 0.67525 0.81420 0.78838 1.00000
K7 K 0.31420 0.17525 0.28838 1.00000
K8 K 0.18580 0.67525 0.21162 1.00000
K9 K 0.68580 0.82475 0.28838 1.00000
K10 K 0.81420 0.32475 0.21162 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
H1 H 0.07846 0.44105 0.90126 1.00000
H2 H 0.57846 0.05895 0.59874 1.00000
H3 H 0.92154 0.55895 0.90126 1.00000
H4 H 0.42154 0.94105 0.59874 1.00000
H5 H 0.44105 0.92154 0.09874 1.00000
H6 H 0.05895 0.42154 0.40126 1.00000
H7 H 0.55895 0.07846 0.09874 1.00000
H8 H 0.94105 0.57846 0.40126 1.00000
C1 C 0.82683 0.72317 0.56909 1.00000
C2 C 0.32683 0.77683 0.93091 1.00000
C3 C 0.17317 0.27683 0.56909 1.00000
C4 C 0.67317 0.22317 0.93091 1.00000
C5 C 0.72317 0.17317 0.43091 1.00000
C6 C 0.77683 0.67317 0.06909 1.00000
C7 C 0.27683 0.82683 0.43091 1.00000
C8 C 0.22317 0.32683 0.06909 1.00000
O1 O 0.00000 0.50000 0.85469 1.00000
O2 O 0.50000 0.00000 0.64531 1.00000
O3 O 0.50000 0.00000 0.14531 1.00000
O4 O 0.00000 0.50000 0.35469 1.00000
O5 O 0.72667 0.17548 0.53096 1.00000
O6 O 0.22667 0.32452 0.96904 1.00000
O7 O 0.27333 0.82452 0.53096 1.00000
O8 O 0.77333 0.67548 0.96904 1.00000
O9 O 0.17548 0.27333 0.46904 1.00000
O10 O 0.32452 0.77333 0.03096 1.00000
O11 O 0.82452 0.72667 0.46904 1.00000
O12 O 0.67548 0.22667 0.03096 1.00000
O13 O 0.90729 0.84401 0.61665 1.00000
O14 O 0.40729 0.65599 0.88335 1.00000
O15 O 0.09271 0.15599 0.61665 1.00000
O16 O 0.59271 0.34401 0.88335 1.00000
O17 O 0.84401 0.09271 0.38335 1.00000
O18 O 0.65599 0.59271 0.11665 1.00000
O19 O 0.15599 0.90729 0.38335 1.00000
O20 O 0.34401 0.40729 0.11665 1.00000
O21 O 0.75576 0.61041 0.62287 1.00000
O22 O 0.25576 0.88959 0.87713 1.00000
O23 O 0.24424 0.38959 0.62287 1.00000
O24 O 0.74424 0.11041 0.87713 1.00000
O25 O 0.61041 0.24424 0.37713 1.00000
O26 O 0.88959 0.74424 0.12287 1.00000
O27 O 0.38959 0.75576 0.37713 1.00000
O28 O 0.11041 0.25576 0.12287 1.00000
