K8MgMn4O16

Alexandria ALEX

Alex-ID: agm005286553 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K8MgMn4O16

Alex-ID

agm005286553

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

514.23

Å³

Cell a

5.7359

Cell b

7.9262

Cell c

11.3218

α angle

90.59

β angle

87.93

γ angle

88.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K8MgMn4O16

8.00 · 27.6%

1.00 · 3.4%

4.00 · 13.8%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0343

eV/atom

Formation energy

-1.8216

eV/atom

Corrected total energy

-179.2471

Raw total energy

-161.2870

Electronic Structure

Indirect band gap

0.4750

Direct band gap

0.4753

DOS at Fermi level

-0.0494

Total magnetisation

1.9368

μB

Additional Information

Prototype ID

AB4C8D16_6_spg1

Decomposition

KMn4O8 KO4 K3MnO4 Mg2MnO4

Computed at

2023-05-12 19:14:23.143879

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: agm005286553).

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 agm005286553
data_agm005286553
_cell_length_a     5.73592
_cell_length_b     7.92616
_cell_length_c     11.32176
_cell_angle_alpha  90.59455
_cell_angle_beta   87.93362
_cell_angle_gamma  88.68343
_cell_volume       514.22791
_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 0.76863 0.76718 0.12058 1.00000
  K2 K 0.27485 0.51375 0.32730 1.00000
  K3 K 0.24858 0.84465 0.57462 1.00000
  K4 K 0.26056 0.02618 0.21647 1.00000
  K5 K 0.73146 0.98131 0.77398 1.00000
  K6 K 0.75227 0.16281 0.42314 1.00000
  K7 K 0.70699 0.49554 0.72312 1.00000
  K8 K 0.20729 0.20101 0.86447 1.00000
  Mg1 Mg 0.34346 0.48327 0.04392 1.00000
  Mn1 Mn 0.80323 0.27389 0.09135 1.00000
  Mn2 Mn 0.23981 0.28230 0.57393 1.00000
  Mn3 Mn 0.75996 0.72330 0.42893 1.00000
  Mn4 Mn 0.18399 0.72266 0.90011 1.00000
  O1 O 0.75708 0.10669 0.18138 1.00000
  O2 O 0.61845 0.44384 0.13720 1.00000
  O3 O 0.24872 0.21109 0.43348 1.00000
  O4 O 0.52729 0.80349 0.36300 1.00000
  O5 O 0.24781 0.48996 0.57300 1.00000
  O6 O 0.00125 0.21109 0.64353 1.00000
  O7 O 0.10043 0.32634 0.09925 1.00000
  O8 O 0.24885 0.73286 0.05253 1.00000
  O9 O 0.73843 0.22573 0.94966 1.00000
  O10 O 0.89324 0.71516 0.88834 1.00000
  O11 O 0.99546 0.80358 0.36191 1.00000
  O12 O 0.76550 0.51528 0.42005 1.00000
  O13 O 0.46851 0.20127 0.64198 1.00000
  O14 O 0.74941 0.78337 0.57162 1.00000
  O15 O 0.31674 0.52433 0.87161 1.00000
  O16 O 0.29803 0.87808 0.81621 1.00000

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