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K2Mn(PO3)4

Alexandria ALEX

Alex-ID: agm020145982 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Mn(PO3)4
Alex-ID
agm020145982
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,141.46
ų
Cell a
13.1557
Å
Cell b
7.8988
Å
Cell c
12.2984
Å
α angle
63.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn(PO3)4
K
8.00 · 10.5%
Mn
4.00 · 5.3%
P
16.00 · 21.1%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-2.6543
eV/atom
Corrected total energy
-571.7742
eV
Raw total energy
-531.3409
eV

Electronic Structure

Indirect band gap
4.1705
eV
Direct band gap
4.1757
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C4D12_5_spg14

Decomposition

KMn(PO3)3 KPO3

Computed at

2024-10-25 06:22:47.506604

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: agm020145982).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020145982
data_agm020145982
_cell_length_a     13.15574
_cell_length_b     7.89882
_cell_length_c     12.29838
_cell_angle_alpha  63.27454
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1141.45996
_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 0.85599 0.05954 0.83460 1.00000
  K2 K 0.88603 0.44789 0.13608 1.00000
  K3 K 0.11397 0.55211 0.86392 1.00000
  K4 K 0.61397 0.44789 0.63608 1.00000
  K5 K 0.35599 0.94046 0.66540 1.00000
  K6 K 0.38603 0.55211 0.36392 1.00000
  K7 K 0.14401 0.94046 0.16540 1.00000
  K8 K 0.64401 0.05954 0.33460 1.00000
  Mn1 Mn 0.34997 0.74205 0.01797 1.00000
  Mn2 Mn 0.15003 0.74205 0.51797 1.00000
  Mn3 Mn 0.84997 0.25795 0.48203 1.00000
  Mn4 Mn 0.65003 0.25795 0.98203 1.00000
  P1 P 0.16896 0.07358 0.84400 1.00000
  P2 P 0.58973 0.57735 0.08849 1.00000
  P3 P 0.43368 0.05495 0.13330 1.00000
  P4 P 0.68564 0.61388 0.29909 1.00000
  P5 P 0.93368 0.94505 0.36670 1.00000
  P6 P 0.08973 0.42265 0.41151 1.00000
  P7 P 0.31436 0.38612 0.70091 1.00000
  P8 P 0.56632 0.94505 0.86670 1.00000
  P9 P 0.06632 0.05495 0.63330 1.00000
  P10 P 0.81436 0.61388 0.79909 1.00000
  P11 P 0.41027 0.42265 0.91151 1.00000
  P12 P 0.66896 0.92642 0.65600 1.00000
  P13 P 0.83104 0.92642 0.15600 1.00000
  P14 P 0.91027 0.57735 0.58849 1.00000
  P15 P 0.18564 0.38612 0.20091 1.00000
  P16 P 0.33104 0.07358 0.34400 1.00000
  O1 O 0.28553 0.87833 0.41216 1.00000
  O2 O 0.52217 0.43814 0.88483 1.00000
  O3 O 0.75244 0.80444 0.26568 1.00000
  O4 O 0.07303 0.05721 0.76469 1.00000
  O5 O 0.85643 0.67229 0.66427 1.00000
  O6 O 0.42697 0.05721 0.26469 1.00000
  O7 O 0.02217 0.56186 0.61517 1.00000
  O8 O 0.78553 0.12167 0.08784 1.00000
  O9 O 0.57303 0.94279 0.73531 1.00000
  O10 O 0.64836 0.40413 0.10399 1.00000
  O11 O 0.35164 0.59587 0.89601 1.00000
  O12 O 0.92697 0.94279 0.23531 1.00000
  O13 O 0.63639 0.09665 0.86597 1.00000
  O14 O 0.38589 0.25957 0.04630 1.00000
  O15 O 0.04524 0.94993 0.39002 1.00000
  O16 O 0.45476 0.94993 0.89002 1.00000
  O17 O 0.47783 0.56186 0.11517 1.00000
  O18 O 0.24616 0.55620 0.66554 1.00000
  O19 O 0.14357 0.32771 0.33573 1.00000
  O20 O 0.74756 0.80444 0.76568 1.00000
  O21 O 0.10286 0.38823 0.11723 1.00000
  O22 O 0.75384 0.44380 0.33446 1.00000
  O23 O 0.36777 0.17540 0.41331 1.00000
  O24 O 0.13639 0.90335 0.63403 1.00000
  O25 O 0.39714 0.38823 0.61723 1.00000
  O26 O 0.25244 0.19556 0.23432 1.00000
  O27 O 0.21447 0.87833 0.91216 1.00000
  O28 O 0.60286 0.61177 0.38277 1.00000
  O29 O 0.89714 0.61177 0.88277 1.00000
  O30 O 0.36361 0.90335 0.13403 1.00000
  O31 O 0.85164 0.40413 0.60399 1.00000
  O32 O 0.63223 0.82460 0.58669 1.00000
  O33 O 0.86361 0.09665 0.36597 1.00000
  O34 O 0.74616 0.44380 0.83446 1.00000
  O35 O 0.25384 0.55620 0.16554 1.00000
  O36 O 0.54524 0.05007 0.10998 1.00000
  O37 O 0.97783 0.43814 0.38483 1.00000
  O38 O 0.24756 0.19556 0.73432 1.00000
  O39 O 0.14836 0.59587 0.39601 1.00000
  O40 O 0.64357 0.67229 0.16427 1.00000
  O41 O 0.35643 0.32771 0.83573 1.00000
  O42 O 0.86777 0.82460 0.08669 1.00000
  O43 O 0.71447 0.12167 0.58784 1.00000
  O44 O 0.95476 0.05007 0.60998 1.00000
  O45 O 0.13223 0.17540 0.91331 1.00000
  O46 O 0.88589 0.74043 0.45370 1.00000
  O47 O 0.61411 0.74043 0.95370 1.00000
  O48 O 0.11411 0.25957 0.54630 1.00000
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