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KFeI3

Alexandria ALEX

Alex-ID: agm005252671 · Space group: Pnma (#62)

Basic Information

Formula
KFeI3
Alex-ID
agm005252671
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
647.17
ų
Cell a
4.0467
Å
Cell b
9.7496
Å
Cell c
16.4033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFeI3
K
4.00 · 20.0%
Fe
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
-0.4468
eV/atom
Corrected total energy
-65.7975
eV
Raw total energy
-65.7975
eV

Electronic Structure

Indirect band gap
0.4104
eV
Direct band gap
0.5160
eV
DOS at Fermi level
-1.1303
Total magnetisation
0.4085
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

FeI2 KI

Computed at

2023-05-08 02:11:38.247884

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: agm005252671).

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 agm005252671
data_agm005252671
_cell_length_a     4.04670
_cell_length_b     9.74961
_cell_length_c     16.40327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       647.16991
_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 0.75000 0.05900 0.67198 1.00000
  K2 K 0.25000 0.94100 0.32802 1.00000
  K3 K 0.75000 0.55900 0.82802 1.00000
  K4 K 0.25000 0.44100 0.17198 1.00000
  Fe1 Fe 0.75000 0.35167 0.45169 1.00000
  Fe2 Fe 0.25000 0.64833 0.54831 1.00000
  Fe3 Fe 0.75000 0.85167 0.04831 1.00000
  Fe4 Fe 0.25000 0.14833 0.95169 1.00000
  I1 I 0.25000 0.01427 0.08727 1.00000
  I2 I 0.75000 0.98573 0.91273 1.00000
  I3 I 0.25000 0.51427 0.41273 1.00000
  I4 I 0.75000 0.48573 0.58727 1.00000
  I5 I 0.25000 0.18675 0.49940 1.00000
  I6 I 0.75000 0.81325 0.50060 1.00000
  I7 I 0.25000 0.68675 0.00060 1.00000
  I8 I 0.75000 0.31325 0.99940 1.00000
  I9 I 0.75000 0.23757 0.30162 1.00000
  I10 I 0.25000 0.76243 0.69838 1.00000
  I11 I 0.75000 0.73757 0.19838 1.00000
  I12 I 0.25000 0.26243 0.80162 1.00000
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