K2FeTe2(H2O5)2

Alexandria ALEX

Alex-ID: agm006303457 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2FeTe2(H2O5)2

Alex-ID

agm006303457

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

275.80

Å³

Cell a

6.0015

Cell b

6.7021

Cell c

7.9884

α angle

65.62

β angle

71.62

γ angle

76.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2FeTe2(H2O5)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0564

eV/atom

Formation energy

-1.5834

eV/atom

Corrected total energy

-109.5763

Raw total energy

-99.8204

Electronic Structure

Indirect band gap

1.2319

Direct band gap

1.3445

DOS at Fermi level

-0.0056

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_43_spg2

Decomposition

K2TeO4 K6Te3(H8O7)4 Fe2TeO6 K(TeO3)2 K2Te2O5

Computed at

2025-03-11 08:28:29

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: agm006303457).

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 agm006303457
data_agm006303457
_cell_length_a     6.00154
_cell_length_b     6.70213
_cell_length_c     7.98839
_cell_angle_alpha  65.62425
_cell_angle_beta   71.61759
_cell_angle_gamma  76.57053
_cell_volume       275.79660
_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 0.28708 0.55218 0.74962 1.00000
  K2 K 0.71292 0.44782 0.25038 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.64037 0.93179 0.75773 1.00000
  Te2 Te 0.35963 0.06821 0.24227 1.00000
  H1 H 0.87452 0.29547 0.69769 1.00000
  H2 H 0.12548 0.70453 0.30231 1.00000
  H3 H 0.13988 0.23216 0.61266 1.00000
  H4 H 0.86012 0.76784 0.38734 1.00000
  O1 O 0.35681 0.84421 0.92933 1.00000
  O2 O 0.64319 0.15579 0.07067 1.00000
  O3 O 0.87478 0.81235 0.89212 1.00000
  O4 O 0.12522 0.18765 0.10788 1.00000
  O5 O 0.63831 0.23415 0.64273 1.00000
  O6 O 0.36169 0.76585 0.35727 1.00000
  O7 O 0.69793 0.79242 0.59050 1.00000
  O8 O 0.30207 0.20758 0.40950 1.00000
  O9 O 0.03294 0.26882 0.72372 1.00000
  O10 O 0.96706 0.73118 0.27628 1.00000

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