material

MgCl2

ID:

mp-570922

DOI:

10.17188/1276002

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase 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
-2.165 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.05599 0.00000
0.00000 0.00000 0.00000 -0.05599 0.00000 0.00000
0.05599 -0.05599 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.07918 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.47 0.00 0.00
0.00 2.47 0.00
0.00 0.00 2.35
Dielectric Tensor εij (total)
5.32 0.00 0.00
0.00 5.32 0.00
0.00 0.00 2.96
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.81
Polycrystalline dielectric constant εpoly
(total)
0.81
Refractive Index n
0.90
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InPS4 (mp-20790) 0.6665 0.000 3
GaCuI4 (mp-29403) 0.2935 0.000 3
AlCuCl4 (mp-28020) 0.3401 0.000 3
BAsO4 (mp-3277) 0.7112 0.000 3
GaCuCl4 (mp-29362) 0.2746 0.000 3
VS2 (mvc-13742) 0.2212 0.263 2
SbS2 (mvc-7049) 0.1976 0.231 2
WS2 (mvc-7053) 0.2839 0.751 2
CoS2 (mvc-7057) 0.2852 0.306 2
ZnCl2 (mp-22909) 0.2382 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium chloride

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)