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HEAS Data Platform · Materials Science Database

KMnP2H5O9

Alexandria ALEX

Alex-ID: agm005222477 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
KMnP2H5O9
Alex-ID
agm005222477
Elements
5
Sites
72
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
839.59
ų
Cell a
6.6845
Å
Cell b
7.8863
Å
Cell c
15.9265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnP2H5O9
K
4.00 · 5.6%
Mn
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
-2.1292
eV/atom
Corrected total energy
-480.9551
eV
Raw total energy
-448.9493
eV

Electronic Structure

Indirect band gap
3.8154
eV
Direct band gap
3.8154
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D5E9_0_spg33

Decomposition

KMnP2H5O9

Computed at

2024-10-19 02:49:21

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: agm005222477).

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 agm005222477
data_agm005222477
_cell_length_a     6.68452
_cell_length_b     7.88634
_cell_length_c     15.92651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.58821
_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 0.38406 0.74594 0.53885 1.00000
  K2 K 0.11594 0.74594 0.03885 1.00000
  K3 K 0.61594 0.24594 0.46115 1.00000
  K4 K 0.88406 0.24594 0.96115 1.00000
  Mn1 Mn 0.05443 0.75015 0.80590 1.00000
  Mn2 Mn 0.44557 0.75015 0.30590 1.00000
  Mn3 Mn 0.94557 0.25015 0.19410 1.00000
  Mn4 Mn 0.55443 0.25015 0.69410 1.00000
  P1 P 0.85847 0.93751 0.63328 1.00000
  P2 P 0.63285 0.55682 0.13312 1.00000
  P3 P 0.14153 0.43751 0.36672 1.00000
  P4 P 0.36715 0.05682 0.86688 1.00000
  P5 P 0.13285 0.05682 0.36688 1.00000
  P6 P 0.35847 0.43751 0.86672 1.00000
  P7 P 0.86715 0.55682 0.63312 1.00000
  P8 P 0.64153 0.93751 0.13328 1.00000
  H1 H 0.89880 0.14784 0.76477 1.00000
  H2 H 0.60405 0.35518 0.26508 1.00000
  H3 H 0.10120 0.64784 0.23523 1.00000
  H4 H 0.39595 0.85518 0.73492 1.00000
  H5 H 0.10405 0.85518 0.23492 1.00000
  H6 H 0.39880 0.64784 0.73523 1.00000
  H7 H 0.89595 0.35518 0.76508 1.00000
  H8 H 0.60120 0.14784 0.26477 1.00000
  H9 H 0.20965 0.15346 0.59935 1.00000
  H10 H 0.29175 0.35398 0.09843 1.00000
  H11 H 0.79035 0.65346 0.40065 1.00000
  H12 H 0.70825 0.85398 0.90157 1.00000
  H13 H 0.79175 0.85398 0.40157 1.00000
  H14 H 0.70965 0.65346 0.90065 1.00000
  H15 H 0.20825 0.35398 0.59843 1.00000
  H16 H 0.29035 0.15346 0.09935 1.00000
  H17 H 0.00115 0.99652 0.50734 1.00000
  H18 H 0.99885 0.49652 0.49266 1.00000
  H19 H 0.50115 0.49652 0.99266 1.00000
  H20 H 0.49885 0.99652 0.00734 1.00000
  O1 O 0.78312 0.74769 0.61016 1.00000
  O2 O 0.71688 0.74769 0.11016 1.00000
  O3 O 0.21688 0.24769 0.38984 1.00000
  O4 O 0.28312 0.24769 0.88984 1.00000
  O5 O 0.82407 0.25041 0.78288 1.00000
  O6 O 0.67593 0.25041 0.28288 1.00000
  O7 O 0.17593 0.75041 0.21712 1.00000
  O8 O 0.32407 0.75041 0.71712 1.00000
  O9 O 0.68235 0.05043 0.61121 1.00000
  O10 O 0.81053 0.44348 0.11200 1.00000
  O11 O 0.31765 0.55043 0.38879 1.00000
  O12 O 0.18947 0.94348 0.88800 1.00000
  O13 O 0.31053 0.94348 0.38800 1.00000
  O14 O 0.18235 0.55043 0.88879 1.00000
  O15 O 0.68947 0.44348 0.61200 1.00000
  O16 O 0.81765 0.05043 0.11121 1.00000
  O17 O 0.29804 0.25359 0.60328 1.00000
  O18 O 0.20196 0.25359 0.10328 1.00000
  O19 O 0.70196 0.75359 0.39672 1.00000
  O20 O 0.79804 0.75359 0.89672 1.00000
  O21 O 0.93081 0.94347 0.72338 1.00000
  O22 O 0.57077 0.55617 0.22517 1.00000
  O23 O 0.06919 0.44347 0.27662 1.00000
  O24 O 0.42923 0.05617 0.77483 1.00000
  O25 O 0.07077 0.05617 0.27483 1.00000
  O26 O 0.43081 0.44347 0.77662 1.00000
  O27 O 0.92923 0.55617 0.72517 1.00000
  O28 O 0.56919 0.94347 0.22338 1.00000
  O29 O 0.04277 0.97326 0.57323 1.00000
  O30 O 0.45189 0.52611 0.07408 1.00000
  O31 O 0.95723 0.47326 0.42677 1.00000
  O32 O 0.54811 0.02611 0.92592 1.00000
  O33 O 0.95189 0.02611 0.42592 1.00000
  O34 O 0.54277 0.47326 0.92677 1.00000
  O35 O 0.04811 0.52611 0.57408 1.00000
  O36 O 0.45723 0.97326 0.07323 1.00000
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