KNaFeAs2O7

Alexandria ALEX

Alex-ID: agm010229451 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNaFeAs2O7

Alex-ID

agm010229451

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

369.64

Å³

Cell a

6.5984

Cell b

7.0854

Cell c

8.4460

α angle

80.54

β angle

72.34

γ angle

82.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNaFeAs2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0542

eV/atom

Formation energy

-1.8945

eV/atom

Corrected total energy

-155.2477

Raw total energy

-139.9496

Electronic Structure

Indirect band gap

1.9131

Direct band gap

1.9222

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD2E7_101_spg1

Decomposition

Na4As2O7 K2FeAs2O7 Na3Fe2(AsO4)3 NaFeAsO4 As2O3

Computed at

2024-05-05 05:55:06.762729

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: agm010229451).

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 agm010229451
data_agm010229451
_cell_length_a     6.59841
_cell_length_b     7.08537
_cell_length_c     8.44604
_cell_angle_alpha  80.53605
_cell_angle_beta   72.33728
_cell_angle_gamma  82.29041
_cell_volume       369.64054
_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 0.73525 0.06965 0.65664 1.00000
  K2 K 0.37271 0.74902 0.05024 1.00000
  Na1 Na 0.47927 0.25556 0.03662 1.00000
  Na2 Na 0.23678 0.95562 0.40875 1.00000
  Fe1 Fe 0.86215 0.39718 0.28719 1.00000
  Fe2 Fe 0.08883 0.61703 0.73724 1.00000
  As1 As 0.18746 0.13767 0.75812 1.00000
  As2 As 0.32433 0.40919 0.38752 1.00000
  As3 As 0.62867 0.61094 0.64526 1.00000
  As4 As 0.76052 0.88867 0.28007 1.00000
  O1 O 0.36035 0.08768 0.87416 1.00000
  O2 O 0.90102 0.06092 0.30778 1.00000
  O3 O 0.35755 0.21185 0.54086 1.00000
  O4 O 0.17890 0.33160 0.27661 1.00000
  O5 O 0.99886 0.32259 0.81127 1.00000
  O6 O 0.56960 0.42909 0.24105 1.00000
  O7 O 0.74458 0.42371 0.53913 1.00000
  O8 O 0.21790 0.61312 0.47472 1.00000
  O9 O 0.38295 0.56781 0.78436 1.00000
  O10 O 0.92221 0.69520 0.20426 1.00000
  O11 O 0.77026 0.68523 0.75961 1.00000
  O12 O 0.59160 0.81504 0.49693 1.00000
  O13 O 0.09664 0.93966 0.72035 1.00000
  O14 O 0.56410 0.96924 0.18822 1.00000

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