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Mn(CuBr3)2

Alexandria ALEX

Alex-ID: agm005709372 · Space group: C2/c (#15)

Basic Information

Formula
Mn(CuBr3)2
Alex-ID
agm005709372
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
559.73
ų
Cell a
6.6080
Å
Cell b
9.5570
Å
Cell c
9.5570
Å
α angle
80.33
°
β angle
74.98
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuBr3)2
Mn
2.00 · 11.1%
Cu
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.4108
eV/atom
Corrected total energy
-62.4485
eV
Raw total energy
-62.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.1995
Total magnetisation
6.4104
μB

Additional Information

Prototype ID

AB2C6_858_spg15

Decomposition

CuBr2 MnBr3 Cu3Br4

Computed at

2023-07-08 19:03:37.600806

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: agm005709372).

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 agm005709372
data_agm005709372
_cell_length_a     6.60797
_cell_length_b     9.55700
_cell_length_c     9.55700
_cell_angle_alpha  80.32642
_cell_angle_beta   74.98377
_cell_angle_gamma  74.98377
_cell_volume       559.72831
_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
  Mn1 Mn 0.25000 0.08200 0.91800 1.00000
  Mn2 Mn 0.75000 0.91800 0.08200 1.00000
  Cu1 Cu 0.34558 0.46562 0.66801 1.00000
  Cu2 Cu 0.15442 0.33199 0.53438 1.00000
  Cu3 Cu 0.65442 0.53438 0.33199 1.00000
  Cu4 Cu 0.84558 0.66801 0.46562 1.00000
  Br1 Br 0.44904 0.68519 0.54269 1.00000
  Br2 Br 0.05096 0.45731 0.31481 1.00000
  Br3 Br 0.55096 0.31481 0.45731 1.00000
  Br4 Br 0.94904 0.54269 0.68519 1.00000
  Br5 Br 0.82947 0.90083 0.33262 1.00000
  Br6 Br 0.67053 0.66738 0.09917 1.00000
  Br7 Br 0.17053 0.09917 0.66738 1.00000
  Br8 Br 0.32947 0.33262 0.90083 1.00000
  Br9 Br 0.13358 0.82714 0.96669 1.00000
  Br10 Br 0.36642 0.03331 0.17286 1.00000
  Br11 Br 0.86642 0.17286 0.03331 1.00000
  Br12 Br 0.63358 0.96669 0.82714 1.00000
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