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KMgP2H5O9

Alexandria ALEX

Alex-ID: agm005291090 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
KMgP2H5O9
Alex-ID
agm005291090
Elements
5
Sites
72
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
807.76
ų
Cell a
6.6048
Å
Cell b
7.7987
Å
Cell c
15.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgP2H5O9
K
4.00 · 5.6%
Mg
4.00 · 5.6%
P
8.00 · 11.1%
H
20.00 · 27.8%
O
36.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2556
eV/atom
Corrected total energy
-459.7621
eV
Raw total energy
-434.4797
eV

Electronic Structure

Indirect band gap
5.1544
eV
Direct band gap
5.1544
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5E9_0_spg33

Decomposition

KMgP2H5O9

Computed at

2024-10-19 02:53:38

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: agm005291090).

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 agm005291090
data_agm005291090
_cell_length_a     6.60481
_cell_length_b     7.79871
_cell_length_c     15.68183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       807.75531
_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 0.11911 0.24638 0.96223 1.00000
  K2 K 0.38089 0.24638 0.46223 1.00000
  K3 K 0.88089 0.74638 0.03777 1.00000
  K4 K 0.61911 0.74638 0.53777 1.00000
  Mg1 Mg 0.05682 0.24997 0.19469 1.00000
  Mg2 Mg 0.44318 0.24997 0.69469 1.00000
  Mg3 Mg 0.94318 0.74997 0.80531 1.00000
  Mg4 Mg 0.55682 0.74997 0.30531 1.00000
  P1 P 0.85855 0.43813 0.36400 1.00000
  P2 P 0.63374 0.05643 0.86447 1.00000
  P3 P 0.14145 0.93813 0.63600 1.00000
  P4 P 0.36626 0.55643 0.13553 1.00000
  P5 P 0.13374 0.55643 0.63553 1.00000
  P6 P 0.35855 0.93813 0.13600 1.00000
  P7 P 0.86626 0.05643 0.36447 1.00000
  P8 P 0.64145 0.43813 0.86400 1.00000
  H1 H 0.39476 0.14615 0.26583 1.00000
  H2 H 0.10795 0.35617 0.76593 1.00000
  H3 H 0.60524 0.64615 0.73417 1.00000
  H4 H 0.89205 0.85617 0.23407 1.00000
  H5 H 0.60795 0.85617 0.73407 1.00000
  H6 H 0.89476 0.64615 0.23417 1.00000
  H7 H 0.39205 0.35617 0.26593 1.00000
  H8 H 0.10524 0.14615 0.76583 1.00000
  H9 H 0.71844 0.15211 0.10380 1.00000
  H10 H 0.78290 0.35400 0.60270 1.00000
  H11 H 0.28156 0.65211 0.89620 1.00000
  H12 H 0.21710 0.85400 0.39730 1.00000
  H13 H 0.28290 0.85400 0.89730 1.00000
  H14 H 0.21844 0.65211 0.39620 1.00000
  H15 H 0.71710 0.35400 0.10270 1.00000
  H16 H 0.78156 0.15211 0.60380 1.00000
  H17 H 0.00153 0.49707 0.49275 1.00000
  H18 H 0.99847 0.99707 0.50725 1.00000
  H19 H 0.50153 0.99707 0.00725 1.00000
  H20 H 0.49847 0.49707 0.99275 1.00000
  O1 O 0.93374 0.43760 0.27286 1.00000
  O2 O 0.56795 0.06160 0.77156 1.00000
  O3 O 0.06626 0.93760 0.72714 1.00000
  O4 O 0.43205 0.56160 0.22844 1.00000
  O5 O 0.06795 0.56160 0.72844 1.00000
  O6 O 0.43374 0.93760 0.22714 1.00000
  O7 O 0.93205 0.06160 0.27156 1.00000
  O8 O 0.56626 0.43760 0.77286 1.00000
  O9 O 0.77878 0.24805 0.38982 1.00000
  O10 O 0.72122 0.24805 0.88982 1.00000
  O11 O 0.22122 0.74805 0.61018 1.00000
  O12 O 0.27878 0.74805 0.11018 1.00000
  O13 O 0.04398 0.47494 0.42536 1.00000
  O14 O 0.45178 0.02423 0.92506 1.00000
  O15 O 0.95602 0.97494 0.57464 1.00000
  O16 O 0.54822 0.52423 0.07494 1.00000
  O17 O 0.95178 0.52423 0.57494 1.00000
  O18 O 0.54398 0.97494 0.07464 1.00000
  O19 O 0.04822 0.02423 0.42506 1.00000
  O20 O 0.45602 0.47494 0.92536 1.00000
  O21 O 0.68230 0.55591 0.38395 1.00000
  O22 O 0.81204 0.93910 0.88355 1.00000
  O23 O 0.31770 0.05591 0.61605 1.00000
  O24 O 0.18796 0.43910 0.11645 1.00000
  O25 O 0.31204 0.43910 0.61645 1.00000
  O26 O 0.18230 0.05591 0.11605 1.00000
  O27 O 0.68796 0.93910 0.38355 1.00000
  O28 O 0.81770 0.55591 0.88395 1.00000
  O29 O 0.80808 0.25302 0.10871 1.00000
  O30 O 0.69192 0.25302 0.60871 1.00000
  O31 O 0.19192 0.75302 0.89129 1.00000
  O32 O 0.30808 0.75302 0.39129 1.00000
  O33 O 0.31469 0.25014 0.27995 1.00000
  O34 O 0.18531 0.25014 0.77995 1.00000
  O35 O 0.68531 0.75014 0.72005 1.00000
  O36 O 0.81469 0.75014 0.22005 1.00000
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