K4MgMn3(PO4)5

Alexandria ALEX

Alex-ID: agm011008763 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

K4MgMn3(PO4)5

Alex-ID

agm011008763

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

939.24

Å³

Cell a

9.9863

Cell b

9.9863

Cell c

9.4204

α angle

89.20

β angle

90.80

γ angle

90.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4MgMn3(PO4)5

8.00 · 12.1%

2.00 · 3.0%

6.00 · 9.1%

10.00 · 15.2%

40.00 · 60.6%

Energy & Stability

Energy above hull

0.0034

eV/atom

Formation energy

-2.6155

eV/atom

Corrected total energy

-492.0722

Raw total energy

-453.8955

Electronic Structure

Indirect band gap

1.0452

Direct band gap

1.0792

DOS at Fermi level

-0.1339

Total magnetisation

23.7958

μB

Additional Information

Prototype ID

AB3C4D5E20_0_spg9

Decomposition

K3Mn2(PO4)3 KMn8O16 Mg2Mn(PO4)2 KMnP2O7 Mg3(PO4)2

Computed at

2025-03-20 09:27:49.870563

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: agm011008763).

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 agm011008763
data_agm011008763
_cell_length_a     9.98628
_cell_length_b     9.98628
_cell_length_c     9.42039
_cell_angle_alpha  89.19979
_cell_angle_beta   90.80021
_cell_angle_gamma  90.46546
_cell_volume       939.24365
_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 0.66324 0.44220 0.04676 1.00000
  K2 K 0.33456 0.58017 0.03205 1.00000
  K3 K 0.81550 0.91759 0.48779 1.00000
  K4 K 0.15394 0.06813 0.44247 1.00000
  K5 K 0.55780 0.33676 0.54676 1.00000
  K6 K 0.41983 0.66544 0.53205 1.00000
  K7 K 0.08241 0.18450 0.98779 1.00000
  K8 K 0.93187 0.84606 0.94247 1.00000
  Mg1 Mg 0.57728 0.81131 0.21396 1.00000
  Mg2 Mg 0.18869 0.42272 0.71396 1.00000
  Mn1 Mn 0.43422 0.19057 0.21030 1.00000
  Mn2 Mn 0.93131 0.32478 0.29720 1.00000
  Mn3 Mn 0.07297 0.69382 0.28471 1.00000
  Mn4 Mn 0.80943 0.56578 0.71030 1.00000
  Mn5 Mn 0.30618 0.92703 0.78471 1.00000
  Mn6 Mn 0.67522 0.06869 0.79720 1.00000
  P1 P 0.99766 0.51138 0.00410 1.00000
  P2 P 0.26095 0.91383 0.12748 1.00000
  P3 P 0.74939 0.08198 0.14053 1.00000
  P4 P 0.24414 0.40996 0.35814 1.00000
  P5 P 0.75418 0.57260 0.37119 1.00000
  P6 P 0.48862 0.00234 0.50410 1.00000
  P7 P 0.08617 0.73905 0.62748 1.00000
  P8 P 0.91802 0.25061 0.64053 1.00000
  P9 P 0.42740 0.24582 0.87119 1.00000
  P10 P 0.59004 0.75586 0.85814 1.00000
  O1 O 0.41336 0.28403 0.03150 1.00000
  O2 O 0.60450 0.73721 0.01829 1.00000
  O3 O 0.93310 0.40518 0.10533 1.00000
  O4 O 0.04712 0.63666 0.08868 1.00000
  O5 O 0.37976 0.82696 0.17023 1.00000
  O6 O 0.62788 0.17188 0.17314 1.00000
  O7 O 0.28307 0.06415 0.15973 1.00000
  O8 O 0.73091 0.93905 0.19833 1.00000
  O9 O 0.12980 0.87214 0.20530 1.00000
  O10 O 0.88011 0.14392 0.20046 1.00000
  O11 O 0.37680 0.36856 0.28589 1.00000
  O12 O 0.63464 0.63153 0.28939 1.00000
  O13 O 0.21900 0.55826 0.31304 1.00000
  O14 O 0.76405 0.42047 0.33633 1.00000
  O15 O 0.12875 0.31680 0.30002 1.00000
  O16 O 0.88757 0.64463 0.34121 1.00000
  O17 O 0.43844 0.11905 0.40484 1.00000
  O18 O 0.54685 0.88630 0.42216 1.00000
  O19 O 0.10164 0.77830 0.46564 1.00000
  O20 O 0.92256 0.22831 0.47476 1.00000
  O21 O 0.71597 0.58664 0.53150 1.00000
  O22 O 0.26279 0.39550 0.51829 1.00000
  O23 O 0.36334 0.95288 0.58868 1.00000
  O24 O 0.59482 0.06690 0.60533 1.00000
  O25 O 0.82812 0.37212 0.67314 1.00000
  O26 O 0.17304 0.62024 0.67023 1.00000
  O27 O 0.06095 0.26909 0.69833 1.00000
  O28 O 0.93585 0.71693 0.65973 1.00000
  O29 O 0.12786 0.87020 0.70530 1.00000
  O30 O 0.85608 0.11989 0.70046 1.00000
  O31 O 0.36847 0.36536 0.78939 1.00000
  O32 O 0.63144 0.62320 0.78589 1.00000
  O33 O 0.57953 0.23595 0.83633 1.00000
  O34 O 0.44174 0.78100 0.81304 1.00000
  O35 O 0.35537 0.11243 0.84121 1.00000
  O36 O 0.68320 0.87125 0.80002 1.00000
  O37 O 0.88095 0.56156 0.90484 1.00000
  O38 O 0.11370 0.45315 0.92216 1.00000
  O39 O 0.22170 0.89836 0.96564 1.00000
  O40 O 0.77169 0.07744 0.97476 1.00000

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