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Mn4Cl

Alexandria ALEX

Alex-ID: agm005409972 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn4Cl
Alex-ID
agm005409972
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
77.14
ų
Cell a
7.6602
Å
Cell b
7.6602
Å
Cell c
7.6602
Å
α angle
155.51
°
β angle
155.51
°
γ angle
34.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Cl
Mn
4.00 · 80.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7299
eV/atom
Formation energy
0.2863
eV/atom
Corrected total energy
-36.5008
eV
Raw total energy
-36.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6137
Total magnetisation
4.4951
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

MnCl2 Mn

Computed at

2023-03-17 12:28:05.759421

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: agm005409972).

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 agm005409972
data_agm005409972
_cell_length_a     7.66015
_cell_length_b     7.66015
_cell_length_c     7.66015
_cell_angle_alpha  155.51187
_cell_angle_beta   155.51187
_cell_angle_gamma  34.90576
_cell_volume       77.14161
_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 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Mn3 Mn 0.62157 0.62157 0.00000 1.00000
  Mn4 Mn 0.37843 0.37843 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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