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Mn3NiCl8

Alexandria ALEX

Alex-ID: agm005997190 · Space group: C222 (#21)

Basic Information

Formula
Mn3NiCl8
Alex-ID
agm005997190
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
278.16
ų
Cell a
6.4260
Å
Cell b
6.4260
Å
Cell c
7.2334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3NiCl8
Mn
3.00 · 25.0%
Ni
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.3103
eV/atom
Corrected total energy
-59.0471
eV
Raw total energy
-59.0471
eV

Electronic Structure

Indirect band gap
0.1761
eV
Direct band gap
0.3503
eV
DOS at Fermi level
0.1291
Total magnetisation
17.0009
μB

Additional Information

Prototype ID

AB3C8_54_spg21

Decomposition

NiCl2 MnCl2

Computed at

2023-09-07 22:41:59.066823

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: agm005997190).

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 agm005997190
data_agm005997190
_cell_length_a     6.42600
_cell_length_b     6.42600
_cell_length_c     7.23342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.37005
_cell_volume       278.15674
_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 0.50000 0.25302 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.74698 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72496 0.27504 0.50000 1.00000
  Cl2 Cl 0.73694 0.26306 0.00000 1.00000
  Cl3 Cl 0.72338 0.75086 0.73944 1.00000
  Cl4 Cl 0.75086 0.72338 0.26056 1.00000
  Cl5 Cl 0.24914 0.27662 0.26056 1.00000
  Cl6 Cl 0.27662 0.24914 0.73944 1.00000
  Cl7 Cl 0.26306 0.73694 0.00000 1.00000
  Cl8 Cl 0.27504 0.72496 0.50000 1.00000
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