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K2Mo(BrF2)2

Alexandria ALEX

Alex-ID: agm077950352 · Space group: C2/m (#12)

Basic Information

Formula
K2Mo(BrF2)2
Alex-ID
agm077950352
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.66
ų
Cell a
6.5734
Å
Cell b
6.5734
Å
Cell c
7.7336
Å
α angle
74.21
°
β angle
105.79
°
γ angle
124.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mo(BrF2)2
K
2.00 · 22.2%
Mo
1.00 · 11.1%
Br
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4056
eV/atom
Corrected total energy
-43.7141
eV
Raw total energy
-40.1831
eV

Electronic Structure

Indirect band gap
2.3261
eV
Direct band gap
2.3464
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9995
μB

Additional Information

Prototype ID

AB2C2D4_173_spg12

Decomposition

K2MoBr6 KMoF5 KBr

Computed at

2025-01-09 09:19:19

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: agm077950352).

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 agm077950352
data_agm077950352
_cell_length_a     6.57340
_cell_length_b     6.57340
_cell_length_c     7.73358
_cell_angle_alpha  74.21086
_cell_angle_beta   105.78914
_cell_angle_gamma  124.96058
_cell_volume       260.65506
_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 0.73954 0.26046 0.20301 1.00000
  K2 K 0.26046 0.73954 0.79699 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.85665 0.14335 0.66451 1.00000
  Br2 Br 0.14335 0.85665 0.33549 1.00000
  F1 F 0.66899 0.87650 0.05956 1.00000
  F2 F 0.33101 0.12350 0.94044 1.00000
  F3 F 0.87650 0.66899 0.94044 1.00000
  F4 F 0.12350 0.33101 0.05956 1.00000
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