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K2Mg(PO3)4

Alexandria ALEX

Alex-ID: agm020047764 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2Mg(PO3)4
Alex-ID
agm020047764
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,108.39
ų
Cell a
12.9799
Å
Cell b
7.8378
Å
Cell c
12.1839
Å
α angle
63.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg(PO3)4
K
8.00 · 10.5%
Mg
4.00 · 5.3%
P
16.00 · 21.1%
O
48.00 · 63.2%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.7727
eV/atom
Corrected total energy
-550.4750
eV
Raw total energy
-516.7650
eV

Electronic Structure

Indirect band gap
5.1505
eV
Direct band gap
5.1505
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_78_spg14

Decomposition

KMg(PO3)3 KPO3

Computed at

2024-10-31 07:14:58.967873

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: agm020047764).

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 agm020047764
data_agm020047764
_cell_length_a     12.97988
_cell_length_b     7.83779
_cell_length_c     12.18388
_cell_angle_alpha  63.40799
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1108.39077
_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 0.85930 0.55997 0.33650 1.00000
  K2 K 0.88652 0.94859 0.63844 1.00000
  K3 K 0.11348 0.05141 0.36156 1.00000
  K4 K 0.61348 0.94859 0.13844 1.00000
  K5 K 0.35930 0.44003 0.16350 1.00000
  K6 K 0.38652 0.05141 0.86156 1.00000
  K7 K 0.14070 0.44003 0.66350 1.00000
  K8 K 0.64070 0.55997 0.83650 1.00000
  Mg1 Mg 0.35224 0.24402 0.51646 1.00000
  Mg2 Mg 0.14776 0.24402 0.01646 1.00000
  Mg3 Mg 0.85224 0.75598 0.98354 1.00000
  Mg4 Mg 0.64776 0.75598 0.48354 1.00000
  P1 P 0.17116 0.56967 0.34454 1.00000
  P2 P 0.58919 0.07638 0.58669 1.00000
  P3 P 0.43331 0.55002 0.63102 1.00000
  P4 P 0.68690 0.10896 0.80322 1.00000
  P5 P 0.93331 0.44998 0.86898 1.00000
  P6 P 0.08919 0.92362 0.91331 1.00000
  P7 P 0.31310 0.89104 0.19678 1.00000
  P8 P 0.56669 0.44998 0.36898 1.00000
  P9 P 0.06669 0.55002 0.13102 1.00000
  P10 P 0.81310 0.10896 0.30322 1.00000
  P11 P 0.41081 0.92362 0.41331 1.00000
  P12 P 0.67116 0.43033 0.15546 1.00000
  P13 P 0.82884 0.43033 0.65546 1.00000
  P14 P 0.91081 0.07638 0.08669 1.00000
  P15 P 0.18690 0.89104 0.69678 1.00000
  P16 P 0.32884 0.56967 0.84454 1.00000
  O1 O 0.27813 0.37830 0.91479 1.00000
  O2 O 0.52407 0.93005 0.38745 1.00000
  O3 O 0.75140 0.30425 0.76772 1.00000
  O4 O 0.07550 0.54222 0.26614 1.00000
  O5 O 0.85204 0.16038 0.16697 1.00000
  O6 O 0.42450 0.54222 0.76614 1.00000
  O7 O 0.02407 0.06995 0.11255 1.00000
  O8 O 0.77813 0.62170 0.58521 1.00000
  O9 O 0.57550 0.45778 0.23386 1.00000
  O10 O 0.64411 0.89945 0.59923 1.00000
  O11 O 0.35589 0.10055 0.40077 1.00000
  O12 O 0.92450 0.45778 0.73386 1.00000
  O13 O 0.63594 0.60153 0.37289 1.00000
  O14 O 0.38350 0.75648 0.54701 1.00000
  O15 O 0.04657 0.44834 0.89306 1.00000
  O16 O 0.45343 0.44834 0.39306 1.00000
  O17 O 0.47593 0.06995 0.61255 1.00000
  O18 O 0.24230 0.06036 0.15628 1.00000
  O19 O 0.14796 0.83962 0.83303 1.00000
  O20 O 0.74860 0.30425 0.26772 1.00000
  O21 O 0.10021 0.89239 0.61580 1.00000
  O22 O 0.75770 0.93964 0.84372 1.00000
  O23 O 0.37045 0.67346 0.91178 1.00000
  O24 O 0.13594 0.39847 0.12711 1.00000
  O25 O 0.39979 0.89239 0.11580 1.00000
  O26 O 0.25140 0.69575 0.73228 1.00000
  O27 O 0.22187 0.37830 0.41479 1.00000
  O28 O 0.60021 0.10761 0.88420 1.00000
  O29 O 0.89979 0.10761 0.38420 1.00000
  O30 O 0.36406 0.39847 0.62711 1.00000
  O31 O 0.85589 0.89945 0.09923 1.00000
  O32 O 0.62955 0.32654 0.08822 1.00000
  O33 O 0.86406 0.60153 0.87289 1.00000
  O34 O 0.74230 0.93964 0.34372 1.00000
  O35 O 0.25770 0.06036 0.65628 1.00000
  O36 O 0.54657 0.55166 0.60694 1.00000
  O37 O 0.97593 0.93005 0.88745 1.00000
  O38 O 0.24860 0.69575 0.23228 1.00000
  O39 O 0.14411 0.10055 0.90077 1.00000
  O40 O 0.64796 0.16038 0.66697 1.00000
  O41 O 0.35204 0.83962 0.33303 1.00000
  O42 O 0.87045 0.32654 0.58822 1.00000
  O43 O 0.72187 0.62170 0.08521 1.00000
  O44 O 0.95343 0.55166 0.10694 1.00000
  O45 O 0.12955 0.67346 0.41178 1.00000
  O46 O 0.88350 0.24352 0.95299 1.00000
  O47 O 0.61650 0.24352 0.45299 1.00000
  O48 O 0.11650 0.75648 0.04701 1.00000
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