material

MgCl2

ID:

mp-570922

DOI:

10.17188/1276002

Warnings: [?]
  1. Volume change > 20.0%

Tags: Magnesium chloride

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.169 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.086 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.84 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgCl2
Band Gap
4.906 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4m2 [115]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 77.5
Mg (mp-153) <1 1 0> <1 0 0> 0.000 87.2
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.000 30.8
Au (mp-81) <1 1 0> <1 0 0> 0.001 196.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.001 77.5
CsI (mp-614603) <1 0 0> <1 1 0> 0.001 61.7
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.001 187.3
Au (mp-81) <1 0 0> <0 0 1> 0.001 139.6
MgO (mp-1265) <1 1 1> <1 0 1> 0.001 187.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.001 61.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.001 154.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.001 109.0
GaN (mp-804) <1 1 0> <1 0 0> 0.001 87.2
CsI (mp-614603) <1 1 0> <1 0 0> 0.001 87.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.001 109.0
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.002 277.5
Ni (mp-23) <1 0 0> <1 1 0> 0.002 61.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.002 77.5
LaF3 (mp-905) <1 1 0> <1 1 1> 0.002 276.1
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.003 69.0
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.004 160.5
PbSe (mp-2201) <1 1 0> <1 1 1> 0.004 276.1
Ag (mp-124) <1 1 0> <1 0 0> 0.004 196.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.005 43.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.005 160.5
GaN (mp-804) <1 0 0> <1 0 0> 0.005 152.6
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.005 107.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.006 123.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.006 123.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.006 87.2
GaSb (mp-1156) <1 1 0> <1 1 1> 0.006 276.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.007 261.6
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.007 61.7
CdSe (mp-2691) <1 1 0> <1 1 1> 0.008 276.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.008 109.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.008 109.0
Ag (mp-124) <1 0 0> <0 0 1> 0.008 139.6
KCl (mp-23193) <1 1 1> <1 0 1> 0.009 214.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.009 174.4
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.009 215.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.009 138.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.010 215.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.010 305.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 345.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.010 283.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.010 123.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.011 87.2
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.011 277.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.011 30.8
CdS (mp-672) <1 1 0> <1 0 0> 0.011 196.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 -4 0 0 0 0
-4 34 0 0 0 0
0 0 1 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
29.8 3.1 -10 0 0 0
3.1 29.8 -10 0 0 0
-10 -10 1602.1 0 0 0
0 0 0 1545.4 0 0
0 0 0 0 1545.4 0
0 0 0 0 0 566.3
Shear Modulus GV
5 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
37.06
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cl
Final Energy/Atom
-3.5360 eV
Corrected Energy
-10.6080 eV
-10.6080 eV = -10.6080 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51245

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)