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KTb(FeI4)2

Alexandria ALEX

Alex-ID: agm004886090 · Space group: C2/m (#12)

Basic Information

Formula
KTb(FeI4)2
Alex-ID
agm004886090
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.37
ų
Cell a
7.4573
Å
Cell b
7.4573
Å
Cell c
10.3871
Å
α angle
87.41
°
β angle
87.41
°
γ angle
69.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTb(FeI4)2
K
1.00 · 8.3%
Tb
1.00 · 8.3%
Fe
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.7066
eV/atom
Corrected total energy
-43.5404
eV
Raw total energy
-43.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.4358
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

K3TbI6 TbI3 FeI2

Computed at

2023-01-08 21:37:13.205723

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: agm004886090).

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 agm004886090
data_agm004886090
_cell_length_a     7.45731
_cell_length_b     7.45731
_cell_length_c     10.38712
_cell_angle_alpha  87.40539
_cell_angle_beta   87.40539
_cell_angle_gamma  69.25291
_cell_volume       539.36662
_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 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.63017 0.63017 0.21954 1.00000
  Fe2 Fe 0.36983 0.36983 0.78046 1.00000
  I1 I 0.75438 0.25905 0.78694 1.00000
  I2 I 0.75221 0.75221 0.00355 1.00000
  I3 I 0.71212 0.71212 0.43928 1.00000
  I4 I 0.28788 0.28788 0.56072 1.00000
  I5 I 0.24779 0.24779 0.99645 1.00000
  I6 I 0.25905 0.75438 0.78694 1.00000
  I7 I 0.74095 0.24562 0.21306 1.00000
  I8 I 0.24562 0.74095 0.21306 1.00000
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