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Mn(BCl4)2

Alexandria ALEX

Alex-ID: agm005962089 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mn(BCl4)2
Alex-ID
agm005962089
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
647.47
ų
Cell a
8.8954
Å
Cell b
9.5561
Å
Cell c
9.9526
Å
α angle
65.73
°
β angle
63.46
°
γ angle
62.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(BCl4)2
Mn
2.00 · 9.1%
B
4.00 · 18.2%
Cl
16.00 · 72.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.3753
eV/atom
Corrected total energy
-95.3670
eV
Raw total energy
-95.3670
eV

Electronic Structure

Indirect band gap
2.3603
eV
Direct band gap
2.3603
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C8_1209_spg15

Decomposition

BCl3 MnCl2

Computed at

2023-09-24 19:33:50

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: agm005962089).

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 agm005962089
data_agm005962089
_cell_length_a     8.89545
_cell_length_b     9.55610
_cell_length_c     9.95261
_cell_angle_alpha  65.72818
_cell_angle_beta   63.45566
_cell_angle_gamma  62.26174
_cell_volume       647.46843
_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 0.98168 0.75000 0.25000 1.00000
  Mn2 Mn 0.01832 0.25000 0.75000 1.00000
  B1 B 0.85946 0.87125 0.95346 1.00000
  B2 B 0.31582 0.37125 0.45346 1.00000
  B3 B 0.68418 0.62875 0.54654 1.00000
  B4 B 0.14054 0.12875 0.04654 1.00000
  Cl1 Cl 0.45166 0.72388 0.56221 1.00000
  Cl2 Cl 0.09458 0.96273 0.23178 1.00000
  Cl3 Cl 0.73722 0.96237 0.12504 1.00000
  Cl4 Cl 0.21782 0.21741 0.48220 1.00000
  Cl5 Cl 0.26278 0.03763 0.87496 1.00000
  Cl6 Cl 0.91743 0.28259 0.01780 1.00000
  Cl7 Cl 0.78218 0.78259 0.51780 1.00000
  Cl8 Cl 0.17537 0.46237 0.62504 1.00000
  Cl9 Cl 0.08257 0.71741 0.98220 1.00000
  Cl10 Cl 0.73775 0.77612 0.93779 1.00000
  Cl11 Cl 0.71091 0.46273 0.73178 1.00000
  Cl12 Cl 0.28909 0.53727 0.26822 1.00000
  Cl13 Cl 0.26225 0.22388 0.06221 1.00000
  Cl14 Cl 0.82463 0.53763 0.37496 1.00000
  Cl15 Cl 0.54834 0.27612 0.43779 1.00000
  Cl16 Cl 0.90542 0.03727 0.76822 1.00000
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