Navigation

HEAS Data Platform · Materials Science Database

KPH3NO3

Alexandria ALEX

Alex-ID: agm005229562 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KPH3NO3
Alex-ID
agm005229562
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
873.88
ų
Cell a
10.4223
Å
Cell b
6.8545
Å
Cell c
13.6095
Å
α angle
64.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPH3NO3
K
8.00 · 11.1%
P
8.00 · 11.1%
H
24.00 · 33.3%
N
8.00 · 11.1%
O
24.00 · 33.3%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-1.7048
eV/atom
Corrected total energy
-435.2159
eV
Raw total energy
-418.3610
eV

Electronic Structure

Indirect band gap
4.3631
eV
Direct band gap
4.4181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E3_30_spg14

Decomposition

KPH3NO3

Computed at

2024-10-05 01:12:03

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: agm005229562).

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 agm005229562
data_agm005229562
_cell_length_a     10.42234
_cell_length_b     6.85451
_cell_length_c     13.60952
_cell_angle_alpha  64.00239
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       873.88397
_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 0.82332 0.81546 0.71001 1.00000
  K2 K 0.32332 0.18454 0.78999 1.00000
  K3 K 0.17668 0.18454 0.28999 1.00000
  K4 K 0.67668 0.81546 0.21001 1.00000
  K5 K 0.84159 0.31679 0.43176 1.00000
  K6 K 0.34159 0.68321 0.06824 1.00000
  K7 K 0.15841 0.68321 0.56824 1.00000
  K8 K 0.65841 0.31679 0.93176 1.00000
  P1 P 0.02780 0.75519 0.18346 1.00000
  P2 P 0.52780 0.24481 0.31654 1.00000
  P3 P 0.97220 0.24481 0.81654 1.00000
  P4 P 0.47220 0.75519 0.68346 1.00000
  P5 P 0.12157 0.20747 0.02082 1.00000
  P6 P 0.62157 0.79253 0.47918 1.00000
  P7 P 0.87843 0.79253 0.97918 1.00000
  P8 P 0.37843 0.20747 0.52082 1.00000
  H1 H 0.95946 0.43030 0.92174 1.00000
  H2 H 0.45946 0.56970 0.57826 1.00000
  H3 H 0.04054 0.56970 0.07826 1.00000
  H4 H 0.54054 0.43030 0.42174 1.00000
  H5 H 0.95568 0.09450 0.14556 1.00000
  H6 H 0.45568 0.90550 0.35444 1.00000
  H7 H 0.04432 0.90550 0.85444 1.00000
  H8 H 0.54432 0.09450 0.64556 1.00000
  H9 H 0.11960 0.11461 0.55513 1.00000
  H10 H 0.61960 0.88539 0.94487 1.00000
  H11 H 0.88040 0.88539 0.44487 1.00000
  H12 H 0.38040 0.11461 0.05513 1.00000
  H13 H 0.04864 0.17890 0.63857 1.00000
  H14 H 0.54864 0.82110 0.86143 1.00000
  H15 H 0.95136 0.82110 0.36143 1.00000
  H16 H 0.45136 0.17890 0.13857 1.00000
  H17 H 0.18710 0.62457 0.92046 1.00000
  H18 H 0.68710 0.37543 0.57954 1.00000
  H19 H 0.81290 0.37543 0.07954 1.00000
  H20 H 0.31290 0.62457 0.42046 1.00000
  H21 H 0.25446 0.72125 0.80524 1.00000
  H22 H 0.75446 0.27875 0.69476 1.00000
  H23 H 0.74554 0.27875 0.19476 1.00000
  H24 H 0.24554 0.72125 0.30524 1.00000
  N1 N 0.01890 0.31553 0.91520 1.00000
  N2 N 0.51890 0.68447 0.58480 1.00000
  N3 N 0.98110 0.68447 0.08480 1.00000
  N4 N 0.48110 0.31553 0.41520 1.00000
  N5 N 0.03819 0.02818 0.13006 1.00000
  N6 N 0.53819 0.97182 0.36994 1.00000
  N7 N 0.96181 0.97182 0.86994 1.00000
  N8 N 0.46181 0.02818 0.63006 1.00000
  O1 O 0.15805 0.64787 0.21936 1.00000
  O2 O 0.65805 0.35213 0.28064 1.00000
  O3 O 0.84195 0.35213 0.78064 1.00000
  O4 O 0.34195 0.64787 0.71936 1.00000
  O5 O 0.92547 0.69859 0.27141 1.00000
  O6 O 0.42547 0.30141 0.22859 1.00000
  O7 O 0.07453 0.30141 0.72859 1.00000
  O8 O 0.57453 0.69859 0.77141 1.00000
  O9 O 0.22957 0.09017 0.99509 1.00000
  O10 O 0.72957 0.90983 0.50491 1.00000
  O11 O 0.77043 0.90983 0.00491 1.00000
  O12 O 0.27043 0.09017 0.49509 1.00000
  O13 O 0.15612 0.39371 0.04895 1.00000
  O14 O 0.65612 0.60629 0.45105 1.00000
  O15 O 0.84388 0.60629 0.95105 1.00000
  O16 O 0.34388 0.39371 0.54895 1.00000
  O17 O 0.03387 0.11309 0.58713 1.00000
  O18 O 0.53387 0.88691 0.91287 1.00000
  O19 O 0.96613 0.88691 0.41287 1.00000
  O20 O 0.46613 0.11309 0.08713 1.00000
  O21 O 0.21009 0.76435 0.85793 1.00000
  O22 O 0.71009 0.23565 0.64207 1.00000
  O23 O 0.78991 0.23565 0.14207 1.00000
  O24 O 0.28991 0.76435 0.35793 1.00000
Get direct link