Navigation

HEAS Data Platform · Materials Science Database

KTl(FeBr3)2

Alexandria ALEX

Alex-ID: agm004945839 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KTl(FeBr3)2
Alex-ID
agm004945839
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
741.01
ų
Cell a
10.0467
Å
Cell b
10.0467
Å
Cell c
7.4935
Å
α angle
98.13
°
β angle
98.13
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl(FeBr3)2
K
2.00 · 10.0%
Tl
2.00 · 10.0%
Fe
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.7541
eV/atom
Corrected total energy
-75.9441
eV
Raw total energy
-75.9441
eV

Electronic Structure

Indirect band gap
0.0450
eV
Direct band gap
0.0549
eV
DOS at Fermi level
21.4013
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

KTlBr2 FeBr2

Computed at

2022-07-24 02:02:38.855267

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: agm004945839).

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 agm004945839
data_agm004945839
_cell_length_a     10.04671
_cell_length_b     10.04671
_cell_length_c     7.49353
_cell_angle_alpha  98.12818
_cell_angle_beta   98.12818
_cell_angle_gamma  87.42911
_cell_volume       741.01081
_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 0.18828 0.81172 0.25000 1.00000
  K2 K 0.81172 0.18828 0.75000 1.00000
  Tl1 Tl 0.59908 0.40092 0.25000 1.00000
  Tl2 Tl 0.40092 0.59908 0.75000 1.00000
  Fe1 Fe 0.29410 0.12407 0.76578 1.00000
  Fe2 Fe 0.87593 0.70590 0.73422 1.00000
  Fe3 Fe 0.70590 0.87593 0.23422 1.00000
  Fe4 Fe 0.12407 0.29410 0.26578 1.00000
  Br1 Br 0.90503 0.36903 0.14259 1.00000
  Br2 Br 0.63097 0.09497 0.35741 1.00000
  Br3 Br 0.09497 0.63097 0.85741 1.00000
  Br4 Br 0.36903 0.90503 0.64259 1.00000
  Br5 Br 0.19595 0.10285 0.04873 1.00000
  Br6 Br 0.89715 0.80405 0.45127 1.00000
  Br7 Br 0.80405 0.89715 0.95127 1.00000
  Br8 Br 0.10285 0.19595 0.54873 1.00000
  Br9 Br 0.27955 0.47624 0.32474 1.00000
  Br10 Br 0.52376 0.72045 0.17526 1.00000
  Br11 Br 0.72045 0.52376 0.67526 1.00000
  Br12 Br 0.47624 0.27955 0.82474 1.00000
Get direct link