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HEAS Data Platform · Materials Science Database

KCrFeCl5

Alexandria ALEX

Alex-ID: agm005068367 · Space group: C2/c (#15)

Basic Information

Formula
KCrFeCl5
Alex-ID
agm005068367
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
432.24
ų
Cell a
7.3096
Å
Cell b
7.3096
Å
Cell c
8.7922
Å
α angle
100.91
°
β angle
100.91
°
γ angle
104.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrFeCl5
K
2.00 · 12.5%
Cr
2.00 · 12.5%
Fe
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-1.4635
eV/atom
Corrected total energy
-74.3307
eV
Raw total energy
-74.3307
eV

Electronic Structure

Indirect band gap
0.0059
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.3305
Total magnetisation
15.9850
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K3Cr2Cl9 CrCl3 Fe FeCl2

Computed at

2022-07-12 16:36:59.961889

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: agm005068367).

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 agm005068367
data_agm005068367
_cell_length_a     7.30956
_cell_length_b     7.30956
_cell_length_c     8.79220
_cell_angle_alpha  100.91106
_cell_angle_beta   100.91106
_cell_angle_gamma  104.61211
_cell_volume       432.23966
_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 0.36047 0.63953 0.25000 1.00000
  K2 K 0.63953 0.36047 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.69981 0.30019 0.25000 1.00000
  Fe2 Fe 0.30019 0.69981 0.75000 1.00000
  Cl1 Cl 0.07859 0.92141 0.25000 1.00000
  Cl2 Cl 0.92141 0.07859 0.75000 1.00000
  Cl3 Cl 0.94480 0.30133 0.11423 1.00000
  Cl4 Cl 0.05520 0.69867 0.88577 1.00000
  Cl5 Cl 0.69867 0.05520 0.38577 1.00000
  Cl6 Cl 0.30133 0.94480 0.61423 1.00000
  Cl7 Cl 0.75345 0.57657 0.44271 1.00000
  Cl8 Cl 0.24655 0.42343 0.55729 1.00000
  Cl9 Cl 0.42343 0.24655 0.05729 1.00000
  Cl10 Cl 0.57657 0.75345 0.94271 1.00000
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