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KNpPCO7

Alexandria ALEX

Alex-ID: agm011323907 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KNpPCO7
Alex-ID
agm011323907
Elements
5
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
357.31
ų
Cell a
6.9986
Å
Cell b
5.0724
Å
Cell c
10.1260
Å
α angle
83.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNpPCO7
K
2.00 · 9.1%
Np
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-2.6660
eV/atom
Corrected total energy
-185.4193
eV
Raw total energy
-175.5873
eV

Electronic Structure

Indirect band gap
0.1112
eV
Direct band gap
0.1146
eV
DOS at Fermi level
17.1401
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE7_43_spg4

Decomposition

K4NpC3O11 KNp2(PO4)3 NpO2 C CO2

Computed at

2024-05-11 02:15:07.601390

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: agm011323907).

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 agm011323907
data_agm011323907
_cell_length_a     6.99859
_cell_length_b     5.07239
_cell_length_c     10.12604
_cell_angle_alpha  83.70925
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.30600
_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 0.85722 0.42716 0.63697 1.00000
  K2 K 0.35722 0.57284 0.36303 1.00000
  Np1 Np 0.27355 0.76995 0.84250 1.00000
  Np2 Np 0.77355 0.23005 0.15750 1.00000
  P1 P 0.77336 0.81427 0.92392 1.00000
  P2 P 0.27336 0.18573 0.07608 1.00000
  C1 C 0.24894 0.97293 0.58025 1.00000
  C2 C 0.74894 0.02707 0.41975 1.00000
  O1 O 0.75515 0.93842 0.53936 1.00000
  O2 O 0.25519 0.71233 0.62180 1.00000
  O3 O 0.23758 0.12029 0.68047 1.00000
  O4 O 0.59444 0.75387 0.84333 1.00000
  O5 O 0.95216 0.74546 0.84462 1.00000
  O6 O 0.27322 0.34733 0.93595 1.00000
  O7 O 0.77704 0.11197 0.94890 1.00000
  O8 O 0.27704 0.88803 0.05110 1.00000
  O9 O 0.77322 0.65267 0.06405 1.00000
  O10 O 0.45216 0.25454 0.15538 1.00000
  O11 O 0.09444 0.24613 0.15667 1.00000
  O12 O 0.73758 0.87971 0.31953 1.00000
  O13 O 0.75519 0.28767 0.37820 1.00000
  O14 O 0.25515 0.06158 0.46064 1.00000
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