material

MgCl2

ID:

mp-23210

DOI:

10.17188/1199329


Tags: Magnesium chloride Chloromagnesite

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
Unknown
Formation Energy / Atom
-2.255 eV

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

Energy Above Hull / Atom
0.000 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
2.06 g/cm3

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

Decomposes To
Stable
Band Gap
5.617 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.2
Mg (mp-153) <0 0 1> <0 0 1> 0.000 35.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 316.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.005 217.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 152.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.005 217.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.006 152.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 35.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 35.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.007 290.0
BN (mp-984) <1 0 1> <0 0 1> 0.009 222.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.017 222.3
KCl (mp-23193) <1 0 0> <1 1 0> 0.018 125.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.021 327.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.023 251.1
Mg (mp-153) <1 0 1> <0 0 1> 0.025 152.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.026 222.3
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.026 46.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 251.1
C (mp-48) <1 0 1> <1 0 1> 0.027 293.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.028 175.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.030 316.0
Mg (mp-153) <1 0 0> <0 0 1> 0.030 198.9
WS2 (mp-224) <1 1 0> <0 0 1> 0.032 316.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.035 105.3
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.036 220.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.036 175.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.042 269.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.043 222.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.043 245.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.044 245.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.044 222.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.044 245.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.046 316.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.049 175.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.051 175.5
GaN (mp-804) <1 0 1> <0 0 1> 0.053 152.1
C (mp-48) <0 0 1> <0 0 1> 0.055 46.8
BN (mp-984) <0 0 1> <0 0 1> 0.056 105.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.060 152.1
AlN (mp-661) <1 1 1> <0 0 1> 0.062 339.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.067 245.7
InP (mp-20351) <1 1 1> <0 0 1> 0.069 187.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.069 140.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.073 105.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.081 280.9
GaN (mp-804) <1 0 0> <0 0 1> 0.084 198.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.084 175.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.087 152.1
LaF3 (mp-905) <1 1 0> <0 0 1> 0.089 93.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 15 2 0 0 0
15 58 2 -0 -0 0
2 2 2 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 21
Compliance Tensor Sij (10-12Pa-1)
18.7 -4.7 -10.8 -9.3 0 0
-4.7 18.7 -10.8 9.3 0 0
-10.8 -10.8 507 0 0 0
-9.3 9.3 0 3693.7 0 0
0 0 0 0 3693.7 -18.5
0 0 0 0 -18.5 46.8
Shear Modulus GV
11 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
93.00
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.69 -0.02 -0.11
-0.02 2.71 -0.07
-0.11 -0.07 2.35
Dielectric Tensor εij (total)
5.93 -0.17 -0.91
-0.17 6.10 -0.56
-0.91 -0.56 3.19
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.59
Polycrystalline dielectric constant εpoly
(total)
5.07
Refractive Index n
1.61
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cl
Final Energy/Atom
-3.6217 eV
Corrected Energy
-10.8650 eV
-10.8650 eV = -10.8650 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56147
  • 26157
  • 86439

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)