KNpFe(AsO5)2

Alexandria ALEX

Alex-ID: agm010865254 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

KNpFe(AsO5)2

Alex-ID

agm010865254

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

555.76

Å³

Cell a

8.0369

Cell b

10.5439

Cell c

8.1157

α angle

115.12

β angle

82.60

γ angle

116.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNpFe(AsO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0155

eV/atom

Formation energy

-2.2342

eV/atom

Corrected total energy

-229.8001

Raw total energy

-210.2883

Electronic Structure

Indirect band gap

0.1201

Direct band gap

0.1221

DOS at Fermi level

9.0156

Total magnetisation

12.0003

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

KFeAs2O7 NpO3

Computed at

2024-12-17 02:21:52.582564

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: agm010865254).

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 agm010865254
data_agm010865254
_cell_length_a     8.03692
_cell_length_b     10.54392
_cell_length_c     8.11575
_cell_angle_alpha  115.12026
_cell_angle_beta   82.60281
_cell_angle_gamma  116.48817
_cell_volume       555.76094
_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 0.67930 0.59638 0.74907 1.00000
  K2 K 0.32070 0.40362 0.25093 1.00000
  Np1 Np 0.22212 0.65830 0.92526 1.00000
  Np2 Np 0.77788 0.34170 0.07474 1.00000
  Fe1 Fe 0.23556 0.02677 0.62816 1.00000
  Fe2 Fe 0.76444 0.97323 0.37184 1.00000
  As1 As 0.11450 0.28864 0.69407 1.00000
  As2 As 0.88550 0.71136 0.30593 1.00000
  As3 As 0.53200 0.93337 0.73865 1.00000
  As4 As 0.46800 0.06663 0.26135 1.00000
  O1 O 0.62106 0.35176 0.94553 1.00000
  O2 O 0.47773 0.77614 0.78479 1.00000
  O3 O 0.71452 0.09421 0.88157 1.00000
  O4 O 0.01184 0.84936 0.50965 1.00000
  O5 O 0.94169 0.34269 0.20806 1.00000
  O6 O 0.71352 0.55542 0.33670 1.00000
  O7 O 0.00634 0.62063 0.14711 1.00000
  O8 O 0.58915 0.88498 0.51534 1.00000
  O9 O 0.18446 0.19859 0.78755 1.00000
  O10 O 0.28648 0.44458 0.66330 1.00000
  O11 O 0.28548 0.90579 0.11843 1.00000
  O12 O 0.99366 0.37937 0.85289 1.00000
  O13 O 0.05831 0.65731 0.79194 1.00000
  O14 O 0.52227 0.22386 0.21521 1.00000
  O15 O 0.81554 0.80141 0.21245 1.00000
  O16 O 0.34024 0.97025 0.76284 1.00000
  O17 O 0.65976 0.02975 0.23716 1.00000
  O18 O 0.98816 0.15064 0.49035 1.00000
  O19 O 0.41085 0.11502 0.48466 1.00000
  O20 O 0.37894 0.64824 0.05447 1.00000

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