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K2MnHBr5

Alexandria ALEX

Alex-ID: agm005151383 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2MnHBr5
Alex-ID
agm005151383
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
535.29
ų
Cell a
4.2839
Å
Cell b
9.7249
Å
Cell c
13.1722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnHBr5
K
4.00 · 22.2%
Mn
2.00 · 11.1%
H
2.00 · 11.1%
Br
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.0651
eV/atom
Corrected total energy
-65.1277
eV
Raw total energy
-65.1277
eV

Electronic Structure

Indirect band gap
1.8813
eV
Direct band gap
1.9671
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

K2MnBr4 KHBr2 MnBr2

Computed at

2023-01-07 22:56:25.700347

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: agm005151383).

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 agm005151383
data_agm005151383
_cell_length_a     4.28390
_cell_length_b     9.72492
_cell_length_c     13.17220
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.72394
_cell_volume       535.28599
_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 0.85786 0.71572 0.83808 1.00000
  K2 K 0.13107 0.26213 0.69632 1.00000
  K3 K 0.14214 0.28428 0.33808 1.00000
  K4 K 0.86893 0.73787 0.19632 1.00000
  Mn1 Mn 0.81809 0.63618 0.52158 1.00000
  Mn2 Mn 0.18191 0.36382 0.02158 1.00000
  H1 H 0.52539 0.05078 0.89243 1.00000
  H2 H 0.47461 0.94922 0.39243 1.00000
  Br1 Br 0.32447 0.64893 0.01915 1.00000
  Br2 Br 0.68672 0.37344 0.88015 1.00000
  Br3 Br 0.49577 0.99153 0.78943 1.00000
  Br4 Br 0.30806 0.61612 0.65970 1.00000
  Br5 Br 0.95200 0.90399 0.52713 1.00000
  Br6 Br 0.67553 0.35107 0.51915 1.00000
  Br7 Br 0.31328 0.62656 0.38015 1.00000
  Br8 Br 0.50423 0.00847 0.28943 1.00000
  Br9 Br 0.69194 0.38388 0.15970 1.00000
  Br10 Br 0.04800 0.09601 0.02713 1.00000
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