KNpGa(PO5)2

Alexandria ALEX

Alex-ID: agm010865341 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KNpGa(PO5)2

Alex-ID

agm010865341

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

512.45

Å³

Cell a

7.7668

Cell b

8.3296

Cell c

9.1501

α angle

112.22

β angle

110.61

γ angle

84.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNpGa(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

-2.8331

eV/atom

Corrected total energy

-239.9415

Raw total energy

-225.8957

Electronic Structure

Indirect band gap

0.1381

Direct band gap

0.1390

DOS at Fermi level

8.0176

Total magnetisation

2.0002

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

KNpGa(PO5)2

Computed at

2024-12-25 07:11:30

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: agm010865341).

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 agm010865341
data_agm010865341
_cell_length_a     7.76684
_cell_length_b     8.32962
_cell_length_c     9.15008
_cell_angle_alpha  112.21565
_cell_angle_beta   110.60557
_cell_angle_gamma  84.57441
_cell_volume       512.45329
_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 0.32943 0.28287 0.44808 1.00000
  K2 K 0.67057 0.71713 0.55192 1.00000
  Np1 Np 0.78088 0.07401 0.33668 1.00000
  Np2 Np 0.21912 0.92599 0.66332 1.00000
  Ga1 Ga 0.75848 0.41760 0.99502 1.00000
  Ga2 Ga 0.24152 0.58240 0.00498 1.00000
  P1 P 0.94026 0.32343 0.71506 1.00000
  P2 P 0.05974 0.67657 0.28494 1.00000
  P3 P 0.46567 0.25942 0.06082 1.00000
  P4 P 0.53433 0.74058 0.93918 1.00000
  O1 O 0.37233 0.02364 0.60777 1.00000
  O2 O 0.53416 0.21895 0.22260 1.00000
  O3 O 0.30739 0.13159 0.92488 1.00000
  O4 O 0.90513 0.53282 0.21520 1.00000
  O5 O 0.05713 0.82607 0.70708 1.00000
  O6 O 0.22709 0.64865 0.42335 1.00000
  O7 O 0.98841 0.85412 0.37548 1.00000
  O8 O 0.40125 0.45001 0.11222 1.00000
  O9 O 0.90000 0.31065 0.86466 1.00000
  O10 O 0.77291 0.35135 0.57665 1.00000
  O11 O 0.69261 0.86841 0.07512 1.00000
  O12 O 0.01159 0.14588 0.62452 1.00000
  O13 O 0.94287 0.17393 0.29292 1.00000
  O14 O 0.46584 0.78105 0.77740 1.00000
  O15 O 0.10000 0.68935 0.13534 1.00000
  O16 O 0.62456 0.24629 0.99103 1.00000
  O17 O 0.37544 0.75371 0.00897 1.00000
  O18 O 0.09487 0.46718 0.78480 1.00000
  O19 O 0.59875 0.54999 0.88778 1.00000
  O20 O 0.62767 0.97636 0.39223 1.00000

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