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MnH12Br2N4Cl

Alexandria ALEX

Alex-ID: agm006316625 · Space group: C2/m (#12)

Basic Information

Formula
MnH12Br2N4Cl
Alex-ID
agm006316625
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.85
ų
Cell a
6.2694
Å
Cell b
6.2694
Å
Cell c
10.1704
Å
α angle
61.12
°
β angle
118.88
°
γ angle
98.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH12Br2N4Cl
Mn
1.00 · 5.0%
H
12.00 · 60.0%
Br
2.00 · 10.0%
N
4.00 · 20.0%
Cl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.7188
eV/atom
Corrected total energy
-98.8319
eV
Raw total energy
-98.8319
eV

Electronic Structure

Indirect band gap
0.8585
eV
Direct band gap
0.8849
eV
DOS at Fermi level
-0.1061
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D4E12_78_spg12

Decomposition

H4BrN H4NCl MnN

Computed at

2025-02-26 07:25:50

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: agm006316625).

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 agm006316625
data_agm006316625
_cell_length_a     6.26941
_cell_length_b     6.26941
_cell_length_c     10.17043
_cell_angle_alpha  61.12462
_cell_angle_beta   118.87538
_cell_angle_gamma  98.80481
_cell_volume       304.85399
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.44957 0.10032 0.14091 1.00000
  H2 H 0.89968 0.55043 0.14091 1.00000
  H3 H 0.55043 0.89968 0.85909 1.00000
  H4 H 0.10032 0.44957 0.85909 1.00000
  H5 H 0.39357 0.87770 0.29493 1.00000
  H6 H 0.12230 0.60643 0.29493 1.00000
  H7 H 0.60643 0.12230 0.70507 1.00000
  H8 H 0.87770 0.39357 0.70507 1.00000
  H9 H 0.28757 0.17135 0.20686 1.00000
  H10 H 0.82865 0.71243 0.20686 1.00000
  H11 H 0.71243 0.82865 0.79314 1.00000
  H12 H 0.17135 0.28757 0.79314 1.00000
  Br1 Br 0.26340 0.73660 0.97020 1.00000
  Br2 Br 0.73660 0.26340 0.02980 1.00000
  N1 N 0.31878 0.04213 0.18204 1.00000
  N2 N 0.95787 0.68122 0.18204 1.00000
  N3 N 0.68122 0.95787 0.81796 1.00000
  N4 N 0.04213 0.31878 0.81796 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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