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Mn(NCl2)2

Alexandria ALEX

Alex-ID: agm005486612 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn(NCl2)2
Alex-ID
agm005486612
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.66
ų
Cell a
11.4772
Å
Cell b
11.4772
Å
Cell c
11.4772
Å
α angle
155.76
°
β angle
155.76
°
γ angle
34.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NCl2)2
Mn
1.00 · 14.3%
N
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
1.0910
eV/atom
Formation energy
0.1038
eV/atom
Corrected total energy
-29.3636
eV
Raw total energy
-29.3636
eV

Electronic Structure

Indirect band gap
0.1426
eV
Direct band gap
0.1961
eV
DOS at Fermi level
1.4557
Total magnetisation
8.9964
μB

Additional Information

Prototype ID

AB2C4_393_spg139

Decomposition

MnCl3 N2Cl

Computed at

2023-03-19 11:43:32.210811

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: agm005486612).

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 agm005486612
data_agm005486612
_cell_length_a     11.47718
_cell_length_b     11.47718
_cell_length_c     11.47718
_cell_angle_alpha  155.75516
_cell_angle_beta   155.75516
_cell_angle_gamma  34.55338
_cell_volume       254.65862
_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
  N1 N 0.25610 0.25610 0.00000 1.00000
  N2 N 0.74390 0.74390 0.00000 1.00000
  Cl1 Cl 0.18298 0.18298 0.00000 1.00000
  Cl2 Cl 0.81702 0.81702 0.00000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  Cl4 Cl 0.50000 0.00000 0.50000 1.00000
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