K3Mn4O8
Alexandria ALEXAlex-ID: agm005261129 · Space group: P1 (#1)
Basic Information
Formula
K3Mn4O8
Alex-ID
agm005261129
Elements
3
Sites
60
Space group
P1 (#1)
Crystal system
triclinic
Volume
821.78
ų
Cell a
6.3790
Å
Cell b
10.3473
Å
Cell c
13.2264
Å
α angle
71.10
°
β angle
85.48
°
γ angle
85.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Mn4O8
K
12.00 · 20.0%
Mn
16.00 · 26.7%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9560
eV/atom
Corrected total energy
-435.9619
eV
Raw total energy
-386.5950
eV
Electronic Structure
Indirect band gap
0.3890
eV
Direct band gap
0.5341
eV
DOS at Fermi level
-0.3608
Total magnetisation
60.0000
μB
Additional Information
Prototype ID
A3B4C8_25_spg1
Decomposition
K3Mn4O8
Computed at
2023-04-17 14:49:08.472445
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: agm005261129).
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 agm005261129
data_agm005261129
_cell_length_a 6.37900
_cell_length_b 10.34729
_cell_length_c 13.22636
_cell_angle_alpha 71.09823
_cell_angle_beta 85.47699
_cell_angle_gamma 85.18689
_cell_volume 821.78421
_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 0.74542 0.70876 0.75380 1.00000
K2 K 0.74966 0.70563 0.25111 1.00000
K3 K 0.48332 0.07189 0.74862 1.00000
K4 K 0.02140 0.39574 0.24826 1.00000
K5 K 0.48079 0.05813 0.25078 1.00000
K6 K 0.24821 0.70646 0.25202 1.00000
K7 K 0.23605 0.77750 0.74922 1.00000
K8 K 0.99947 0.41130 0.75047 1.00000
K9 K 0.97453 0.07982 0.74705 1.00000
K10 K 0.98024 0.06006 0.24884 1.00000
K11 K 0.49240 0.41889 0.74948 1.00000
K12 K 0.52354 0.39997 0.25118 1.00000
Mn1 Mn 0.24286 0.74778 0.00066 1.00000
Mn2 Mn 0.23855 0.74119 0.49777 1.00000
Mn3 Mn 0.73429 0.24757 0.99954 1.00000
Mn4 Mn 0.74638 0.23922 0.50225 1.00000
Mn5 Mn 0.74516 0.74679 0.00164 1.00000
Mn6 Mn 0.74549 0.73960 0.50132 1.00000
Mn7 Mn 0.22998 0.24816 0.99627 1.00000
Mn8 Mn 0.23962 0.24111 0.49681 1.00000
Mn9 Mn 0.99301 0.99649 0.00165 1.00000
Mn10 Mn 0.99118 0.98786 0.50486 1.00000
Mn11 Mn 0.48369 0.49821 0.99783 1.00000
Mn12 Mn 0.49325 0.49193 0.49517 1.00000
Mn13 Mn 0.49947 0.99641 0.00646 1.00000
Mn14 Mn 0.49285 0.98774 0.50580 1.00000
Mn15 Mn 0.98082 0.49926 0.99546 1.00000
Mn16 Mn 0.99388 0.49231 0.49496 1.00000
O1 O 0.75845 0.94881 0.92685 1.00000
O2 O 0.75730 0.94074 0.42821 1.00000
O3 O 0.21695 0.43925 0.91143 1.00000
O4 O 0.22553 0.43753 0.40613 1.00000
O5 O 0.22165 0.94486 0.91259 1.00000
O6 O 0.22135 0.93590 0.41602 1.00000
O7 O 0.71364 0.43861 0.90968 1.00000
O8 O 0.76041 0.44253 0.41811 1.00000
O9 O 0.97445 0.69274 0.91518 1.00000
O10 O 0.97310 0.68478 0.41304 1.00000
O11 O 0.50210 0.19400 0.92535 1.00000
O12 O 0.47632 0.17945 0.41770 1.00000
O13 O 0.47746 0.69438 0.91527 1.00000
O14 O 0.47878 0.68647 0.41468 1.00000
O15 O 0.96540 0.18813 0.91356 1.00000
O16 O 0.97163 0.17810 0.41666 1.00000
O17 O 0.01205 0.79569 0.58685 1.00000
O18 O 0.01396 0.80840 0.08699 1.00000
O19 O 0.50876 0.29948 0.58251 1.00000
O20 O 0.50151 0.30024 0.08576 1.00000
O21 O 0.50741 0.79342 0.58578 1.00000
O22 O 0.51029 0.80651 0.08580 1.00000
O23 O 0.01422 0.30215 0.58216 1.00000
O24 O 0.96678 0.29763 0.07363 1.00000
O25 O 0.22717 0.53929 0.57142 1.00000
O26 O 0.25962 0.55227 0.08827 1.00000
O27 O 0.75975 0.04367 0.59246 1.00000
O28 O 0.76064 0.05499 0.08848 1.00000
O29 O 0.76364 0.54470 0.58470 1.00000
O30 O 0.76129 0.55310 0.08836 1.00000
O31 O 0.22562 0.03799 0.58181 1.00000
O32 O 0.22721 0.04969 0.07593 1.00000
