KNpAl(PO5)2

Alexandria ALEX

Alex-ID: agm010862846 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KNpAl(PO5)2

Alex-ID

agm010862846

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

502.30

Å³

Cell a

7.7973

Cell b

7.9944

Cell c

9.6327

α angle

113.67

β angle

113.61

γ angle

84.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNpAl(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.0443

eV/atom

Corrected total energy

-247.7103

Raw total energy

-233.6645

Electronic Structure

Indirect band gap

0.1439

Direct band gap

0.1453

DOS at Fermi level

7.9707

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

KNpAl(PO5)2

Computed at

2025-01-26 18:17:14

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: agm010862846).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010862846
data_agm010862846
_cell_length_a     7.79731
_cell_length_b     7.99438
_cell_length_c     9.63273
_cell_angle_alpha  113.67450
_cell_angle_beta   113.60800
_cell_angle_gamma  84.60094
_cell_volume       502.30038
_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 0.33916 0.27414 0.43936 1.00000
  K2 K 0.66084 0.72586 0.56064 1.00000
  Np1 Np 0.77928 0.07830 0.33971 1.00000
  Np2 Np 0.22072 0.92170 0.66029 1.00000
  Al1 Al 0.75794 0.39592 0.98019 1.00000
  Al2 Al 0.24206 0.60408 0.01981 1.00000
  P1 P 0.91025 0.31344 0.72003 1.00000
  P2 P 0.08975 0.68656 0.27997 1.00000
  P3 P 0.46675 0.26601 0.06697 1.00000
  P4 P 0.53325 0.73399 0.93303 1.00000
  O1 O 0.37997 0.04380 0.63253 1.00000
  O2 O 0.53210 0.23249 0.22665 1.00000
  O3 O 0.31034 0.11983 0.92453 1.00000
  O4 O 0.94820 0.51673 0.16528 1.00000
  O5 O 0.05288 0.79717 0.67570 1.00000
  O6 O 0.24765 0.65234 0.42283 1.00000
  O7 O 0.99495 0.85154 0.36785 1.00000
  O8 O 0.39136 0.45869 0.10241 1.00000
  O9 O 0.83699 0.25891 0.82532 1.00000
  O10 O 0.75235 0.34766 0.57717 1.00000
  O11 O 0.68966 0.88017 0.07547 1.00000
  O12 O 0.00505 0.14846 0.63215 1.00000
  O13 O 0.94712 0.20283 0.32430 1.00000
  O14 O 0.46790 0.76751 0.77335 1.00000
  O15 O 0.16301 0.74109 0.17468 1.00000
  O16 O 0.63449 0.26141 0.01877 1.00000
  O17 O 0.36551 0.73859 0.98123 1.00000
  O18 O 0.05180 0.48327 0.83472 1.00000
  O19 O 0.60864 0.54131 0.89759 1.00000
  O20 O 0.62003 0.95620 0.36747 1.00000

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