material

K2MgCl4

ID:

mp-27207

DOI:

10.17188/1201411


Tags: Dipotassium 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
Unknown
Formation Energy / Atom
-2.256 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
2.05 g/cm3

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

Decomposes To
Stable
Band Gap
4.765 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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]
Ag (mp-124) <1 0 0> <0 0 1> 0.001 225.5
Au (mp-81) <1 0 0> <0 0 1> 0.002 225.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.003 82.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.004 236.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.004 325.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.004 325.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.008 157.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.008 236.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.010 125.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 175.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.016 225.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.016 223.1
BN (mp-984) <0 0 1> <0 0 1> 0.016 175.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.016 315.6
AlN (mp-661) <1 0 0> <1 0 0> 0.018 78.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.019 200.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 175.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.019 200.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.019 225.5
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.022 248.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.023 125.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.025 200.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.026 350.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.031 175.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.032 200.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.033 125.3
C (mp-66) <1 1 1> <0 0 1> 0.035 175.4
C (mp-66) <1 1 0> <0 0 1> 0.036 125.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.042 125.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.044 248.3
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.046 165.5
AlN (mp-661) <1 0 1> <1 0 1> 0.047 248.3
Al (mp-134) <1 1 0> <0 0 1> 0.049 350.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.051 200.4
Al (mp-134) <1 1 1> <0 0 1> 0.053 200.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.055 225.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.055 125.3
WS2 (mp-224) <1 0 0> <1 1 0> 0.068 223.1
Ni (mp-23) <1 0 0> <0 0 1> 0.068 25.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.076 350.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.076 157.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.079 200.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.080 225.5
InP (mp-20351) <1 0 0> <0 0 1> 0.084 325.7
C (mp-66) <1 0 0> <0 0 1> 0.088 25.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.088 200.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.089 175.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.090 200.4
AlN (mp-661) <1 1 0> <1 0 1> 0.091 82.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.091 200.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 9 13 0 0 0
9 41 13 0 0 0
13 13 41 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
27.9 -3.5 -8 0 0 0
-3.5 27.9 -8 0 0 0
-8 -8 29.5 0 0 0
0 0 0 123.6 0 0
0 0 0 0 123.6 0
0 0 0 0 0 87.8
Shear Modulus GV
11 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.52 -0.00 -0.01
-0.00 2.52 -0.01
-0.01 -0.01 2.50
Dielectric Tensor εij (total)
12.54 -0.61 -1.82
-0.61 12.42 -2.00
-1.82 -2.00 6.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.52
Polycrystalline dielectric constant εpoly
(total)
10.65
Refractive Index n
1.59
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Cl K_sv
Final Energy/Atom
-3.5139 eV
Corrected Energy
-24.5970 eV
-24.5970 eV = -24.5970 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
6.43 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
6.63 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
9.17 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
9.37 eV
derivative discontinuity
functional
GLLB-SC
2.74 eV

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ICSD IDs
  • 4035

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)