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KFe2(As2O7)2

Alexandria ALEX

Alex-ID: agm020012101 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KFe2(As2O7)2
Alex-ID
agm020012101
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.71
ų
Cell a
5.0829
Å
Cell b
7.5066
Å
Cell c
8.2462
Å
α angle
89.92
°
β angle
92.76
°
γ angle
104.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe2(As2O7)2
K
1.00 · 4.8%
Fe
2.00 · 9.5%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.7299
eV/atom
Corrected total energy
-142.3674
eV
Raw total energy
-127.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.3778
Total magnetisation
9.6912
μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

KFe3(As3O10)2 KO12 KFeAs2O7

Computed at

2024-09-22 07:02:21.968354

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: agm020012101).

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 agm020012101
data_agm020012101
_cell_length_a     5.08293
_cell_length_b     7.50656
_cell_length_c     8.24618
_cell_angle_alpha  89.91919
_cell_angle_beta   92.75755
_cell_angle_gamma  104.15578
_cell_volume       304.71066
_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 0.48861 0.99943 0.00244 1.00000
  Fe1 Fe 0.99739 0.49979 0.00114 1.00000
  Fe2 Fe 0.49743 0.00008 0.50117 1.00000
  As1 As 0.47631 0.37976 0.25129 1.00000
  As2 As 0.51860 0.62044 0.75112 1.00000
  As3 As 0.88820 0.76216 0.31018 1.00000
  As4 As 0.10626 0.23797 0.69223 1.00000
  O1 O 0.64772 0.35229 0.08346 1.00000
  O2 O 0.34692 0.64776 0.91883 1.00000
  O3 O 0.29677 0.45524 0.61994 1.00000
  O4 O 0.69817 0.54475 0.38250 1.00000
  O5 O 0.68586 0.91391 0.31354 1.00000
  O6 O 0.30816 0.08593 0.68857 1.00000
  O7 O 0.61753 0.82451 0.65538 1.00000
  O8 O 0.37733 0.17537 0.34656 1.00000
  O9 O 0.19065 0.45383 0.20637 1.00000
  O10 O 0.80427 0.54640 0.79612 1.00000
  O11 O 0.04127 0.26136 0.89241 1.00000
  O12 O 0.95429 0.73861 0.11021 1.00000
  O13 O 0.83526 0.19251 0.55847 1.00000
  O14 O 0.15902 0.80788 0.44408 1.00000
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