K2Cr3(ClF3)2

Alexandria ALEX

Alex-ID: agm005253475 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2Cr3(ClF3)2

Alex-ID

agm005253475

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

485.68

Å³

Cell a

11.4539

Cell b

6.6333

Cell c

7.5988

α angle

57.27

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Cr3(ClF3)2

4.00 · 15.4%

6.00 · 23.1%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.6693

eV/atom

Corrected total energy

-153.6139

Raw total energy

-141.5359

Electronic Structure

Indirect band gap

2.3325

Direct band gap

2.3325

DOS at Fermi level

0.0000

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

A2B2C3D6_15_spg14

Decomposition

K2Cr3(ClF3)2

Computed at

2023-05-10 12:57:31.334085

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: agm005253475).

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 agm005253475
data_agm005253475
_cell_length_a     11.45390
_cell_length_b     6.63333
_cell_length_c     7.59883
_cell_angle_alpha  57.27086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.67950
_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 0.94960 0.30014 0.35756 1.00000
  K2 K 0.05040 0.69986 0.64244 1.00000
  K3 K 0.55040 0.30014 0.85756 1.00000
  K4 K 0.44960 0.69986 0.14244 1.00000
  Cr1 Cr 0.75307 0.84008 0.77570 1.00000
  Cr2 Cr 0.25307 0.15992 0.72430 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.74693 0.84008 0.27570 1.00000
  Cr5 Cr 0.24693 0.15992 0.22430 1.00000
  Cr6 Cr 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.67063 0.32657 0.47686 1.00000
  Cl2 Cl 0.82937 0.32657 0.97686 1.00000
  Cl3 Cl 0.17063 0.67343 0.02314 1.00000
  Cl4 Cl 0.32937 0.67343 0.52314 1.00000
  F1 F 0.31338 0.14559 0.98360 1.00000
  F2 F 0.90794 0.73721 0.24504 1.00000
  F3 F 0.91594 0.94549 0.79200 1.00000
  F4 F 0.09206 0.26279 0.75496 1.00000
  F5 F 0.08406 0.05451 0.20800 1.00000
  F6 F 0.41594 0.05451 0.70800 1.00000
  F7 F 0.40794 0.26279 0.25496 1.00000
  F8 F 0.59206 0.73721 0.74504 1.00000
  F9 F 0.18662 0.14559 0.48360 1.00000
  F10 F 0.58406 0.94549 0.29200 1.00000
  F11 F 0.81338 0.85441 0.51640 1.00000
  F12 F 0.68662 0.85441 0.01640 1.00000

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