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KMoBr5

Alexandria ALEX

Alex-ID: agm005753170 · Space group: C2/c (#15)

Basic Information

Formula
KMoBr5
Alex-ID
agm005753170
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
533.94
ų
Cell a
8.3361
Å
Cell b
8.3361
Å
Cell c
10.8946
Å
α angle
81.09
°
β angle
118.33
°
γ angle
125.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMoBr5
K
2.00 · 14.3%
Mo
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-0.8027
eV/atom
Corrected total energy
-51.8335
eV
Raw total energy
-51.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.3219
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

MoBr4 K2MoBr6

Computed at

2023-07-14 07:43:57.521560

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: agm005753170).

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 agm005753170
data_agm005753170
_cell_length_a     8.33608
_cell_length_b     8.33608
_cell_length_c     10.89462
_cell_angle_alpha  81.08738
_cell_angle_beta   118.33486
_cell_angle_gamma  125.60418
_cell_volume       533.94129
_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 0.78020 0.53020 0.25000 1.00000
  K2 K 0.21980 0.46980 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.75135 0.90780 0.10672 1.00000
  Br2 Br 0.16789 0.89294 0.52858 1.00000
  Br3 Br 0.69892 0.35538 0.60672 1.00000
  Br4 Br 0.34938 0.09938 0.25000 1.00000
  Br5 Br 0.86436 0.63932 0.97142 1.00000
  Br6 Br 0.13564 0.36068 0.02858 1.00000
  Br7 Br 0.65062 0.90062 0.75000 1.00000
  Br8 Br 0.30108 0.64462 0.39328 1.00000
  Br9 Br 0.83211 0.10706 0.47142 1.00000
  Br10 Br 0.24865 0.09220 0.89328 1.00000
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