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Mg(ZnCl3)2

Alexandria ALEX

Alex-ID: agm005677407 · Space group: C2/c (#15)

Basic Information

Formula
Mg(ZnCl3)2
Alex-ID
agm005677407
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
547.26
ų
Cell a
6.3718
Å
Cell b
9.7396
Å
Cell c
9.7396
Å
α angle
90.91
°
β angle
72.69
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnCl3)2
Mg
2.00 · 11.1%
Zn
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.7488
eV/atom
Corrected total energy
-54.8273
eV
Raw total energy
-54.8273
eV

Electronic Structure

Indirect band gap
4.4712
eV
Direct band gap
4.4835
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_785_spg72

Decomposition

ZnCl2 MgCl2

Computed at

2023-07-12 21:14:57.708198

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: agm005677407).

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 agm005677407
data_agm005677407
_cell_length_a     6.37179
_cell_length_b     9.73963
_cell_length_c     9.73963
_cell_angle_alpha  90.91290
_cell_angle_beta   72.68527
_cell_angle_gamma  72.68529
_cell_volume       547.25840
_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
  Mg1 Mg 0.25000 0.22507 0.77493 1.00000
  Mg2 Mg 0.75000 0.77493 0.22507 1.00000
  Zn1 Zn 0.13279 0.65360 0.81000 1.00000
  Zn2 Zn 0.36721 0.19000 0.34640 1.00000
  Zn3 Zn 0.86721 0.34640 0.19000 1.00000
  Zn4 Zn 0.63279 0.81000 0.65360 1.00000
  Cl1 Cl 0.29993 0.77830 0.63248 1.00000
  Cl2 Cl 0.20007 0.36752 0.22170 1.00000
  Cl3 Cl 0.70007 0.22170 0.36752 1.00000
  Cl4 Cl 0.79993 0.63248 0.77830 1.00000
  Cl5 Cl 0.88300 0.79411 0.42437 1.00000
  Cl6 Cl 0.61700 0.57563 0.20589 1.00000
  Cl7 Cl 0.11700 0.20589 0.57563 1.00000
  Cl8 Cl 0.38300 0.42437 0.79411 1.00000
  Cl9 Cl 0.07620 0.77539 0.02802 1.00000
  Cl10 Cl 0.42380 0.97198 0.22461 1.00000
  Cl11 Cl 0.92380 0.22461 0.97198 1.00000
  Cl12 Cl 0.57620 0.02802 0.77539 1.00000
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