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MgCl

Alexandria ALEX

Alex-ID: agm004464441 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
MgCl
Alex-ID
agm004464441
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
823.38
ų
Cell a
11.3047
Å
Cell b
11.0400
Å
Cell c
6.5974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCl
Mg
16.00 · 50.0%
Cl
16.00 · 50.0%

Energy & Stability

Energy above hull
0.6508
eV/atom
Formation energy
-1.0398
eV/atom
Corrected total energy
-78.8492
eV
Raw total energy
-78.8492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6334
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB_2274_spg70

Decomposition

MgCl2 Mg

Computed at

2022-05-30 08:37:56.729295

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: agm004464441).

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 agm004464441
data_agm004464441
_cell_length_a     11.30474
_cell_length_b     11.03996
_cell_length_c     6.59742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       823.38331
_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 0.00000 0.31297 0.00000 1.00000
  Mg2 Mg 0.00000 0.68703 0.00000 1.00000
  Mg3 Mg 0.25000 0.43703 0.25000 1.00000
  Mg4 Mg 0.25000 0.06297 0.25000 1.00000
  Mg5 Mg 0.00000 0.81297 0.50000 1.00000
  Mg6 Mg 0.00000 0.18703 0.50000 1.00000
  Mg7 Mg 0.25000 0.93703 0.75000 1.00000
  Mg8 Mg 0.25000 0.56297 0.75000 1.00000
  Mg9 Mg 0.50000 0.31297 0.50000 1.00000
  Mg10 Mg 0.50000 0.68703 0.50000 1.00000
  Mg11 Mg 0.75000 0.43703 0.75000 1.00000
  Mg12 Mg 0.75000 0.06297 0.75000 1.00000
  Mg13 Mg 0.50000 0.81297 0.00000 1.00000
  Mg14 Mg 0.50000 0.18703 0.00000 1.00000
  Mg15 Mg 0.75000 0.93703 0.25000 1.00000
  Mg16 Mg 0.75000 0.56297 0.25000 1.00000
  Cl1 Cl 0.00000 0.00000 0.25686 1.00000
  Cl2 Cl 0.00000 0.00000 0.74314 1.00000
  Cl3 Cl 0.25000 0.75000 0.99314 1.00000
  Cl4 Cl 0.25000 0.75000 0.50686 1.00000
  Cl5 Cl 0.00000 0.50000 0.75686 1.00000
  Cl6 Cl 0.00000 0.50000 0.24314 1.00000
  Cl7 Cl 0.25000 0.25000 0.49314 1.00000
  Cl8 Cl 0.25000 0.25000 0.00686 1.00000
  Cl9 Cl 0.50000 0.00000 0.75686 1.00000
  Cl10 Cl 0.50000 0.00000 0.24314 1.00000
  Cl11 Cl 0.75000 0.75000 0.49314 1.00000
  Cl12 Cl 0.75000 0.75000 0.00686 1.00000
  Cl13 Cl 0.50000 0.50000 0.25686 1.00000
  Cl14 Cl 0.50000 0.50000 0.74314 1.00000
  Cl15 Cl 0.75000 0.25000 0.99314 1.00000
  Cl16 Cl 0.75000 0.25000 0.50686 1.00000
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