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MgZnCl4

Alexandria ALEX

Alex-ID: agm005779162 · Space group: P2/m (#10)

Basic Information

Formula
MgZnCl4
Alex-ID
agm005779162
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
151.18
ų
Cell a
3.6237
Å
Cell b
6.6422
Å
Cell c
6.2942
Å
α angle
93.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnCl4
Mg
1.00 · 16.7%
Zn
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.8592
eV/atom
Corrected total energy
-19.0435
eV
Raw total energy
-19.0435
eV

Electronic Structure

Indirect band gap
4.3590
eV
Direct band gap
4.4320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_181_spg10

Decomposition

ZnCl2 MgCl2

Computed at

2023-07-29 07:11:36.766881

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: agm005779162).

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 agm005779162
data_agm005779162
_cell_length_a     3.62372
_cell_length_b     6.64216
_cell_length_c     6.29421
_cell_angle_alpha  93.73490
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.17576
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.20826 0.34520 1.00000
  Cl2 Cl 0.50000 0.79259 0.14903 1.00000
  Cl3 Cl 0.50000 0.20741 0.85097 1.00000
  Cl4 Cl 0.00000 0.79174 0.65480 1.00000
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