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MnCl2

Alexandria ALEX

Alex-ID: agm005425762 · Space group: I4/mcm (#140)

Basic Information

Formula
MnCl2
Alex-ID
agm005425762
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
120.91
ų
Cell a
5.3963
Å
Cell b
5.3963
Å
Cell c
5.3963
Å
α angle
110.19
°
β angle
110.19
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCl2
Mn
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4134
eV/atom
Formation energy
-1.0655
eV/atom
Corrected total energy
-29.7477
eV
Raw total energy
-29.7477
eV

Electronic Structure

Indirect band gap
0.8420
eV
Direct band gap
1.3142
eV
DOS at Fermi level
-0.0160
Total magnetisation
9.9996
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

MnCl2

Computed at

2023-03-19 08:16:42.915606

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: agm005425762).

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 agm005425762
data_agm005425762
_cell_length_a     5.39632
_cell_length_b     5.39632
_cell_length_c     5.39632
_cell_angle_alpha  110.19245
_cell_angle_beta   110.19245
_cell_angle_gamma  108.03819
_cell_volume       120.91165
_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 0.75000 0.00000 1.00000
  Mn2 Mn 0.25000 0.25000 0.00000 1.00000
  Cl1 Cl 0.31190 0.18810 0.50000 1.00000
  Cl2 Cl 0.68810 0.81190 0.50000 1.00000
  Cl3 Cl 0.18810 0.68810 0.87620 1.00000
  Cl4 Cl 0.81190 0.31190 0.12380 1.00000
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