material

MgS

ID:

mp-13032

DOI:

10.17188/1189338


Tags: Magnesium sulfide

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
-1.750 eV

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

Energy Above Hull / Atom
0.016 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
2.02 g/cm3

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

Decomposes To
MgS
Band Gap
3.369 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 32.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 45.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 32.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 45.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 56.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.004 292.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 129.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.008 183.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.008 224.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.008 162.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.009 224.9
BN (mp-984) <0 0 1> <1 1 1> 0.009 168.7
Al (mp-134) <1 0 0> <1 0 0> 0.010 32.5
Al (mp-134) <1 1 0> <1 1 0> 0.011 45.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.011 224.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.014 259.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.014 321.4
C (mp-48) <1 0 1> <1 0 0> 0.017 259.7
Al (mp-134) <1 1 1> <1 0 0> 0.019 227.3
Cu (mp-30) <1 0 0> <1 0 0> 0.021 64.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.023 168.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.024 168.7
AlN (mp-661) <1 0 1> <1 0 0> 0.025 194.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.025 162.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.031 259.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.032 45.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.035 321.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.039 224.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.040 45.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.044 227.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.045 337.4
CdS (mp-672) <1 1 1> <1 0 0> 0.045 259.7
ZnO (mp-2133) <1 0 1> <1 1 1> 0.047 337.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.048 183.7
AlN (mp-661) <1 0 0> <1 1 1> 0.050 281.2
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.051 224.9
Ni (mp-23) <1 1 0> <1 1 0> 0.052 137.8
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.054 292.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.054 227.3
Mg (mp-153) <0 0 1> <1 1 1> 0.061 168.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.061 64.9
C (mp-48) <0 0 1> <1 1 0> 0.062 183.7
Mg (mp-153) <1 0 1> <1 1 0> 0.063 321.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.072 162.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.073 275.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.075 292.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.076 32.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.077 32.5
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.084 45.9
BN (mp-984) <1 0 1> <1 1 0> 0.089 183.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 48 48 0 0 0
48 68 48 0 0 0
48 48 68 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
36.7 -15.3 -15.3 0 0 0
-15.3 36.7 -15.3 0 0 0
-15.3 -15.3 36.7 0 0 0
0 0 0 33.5 0 0
0 0 0 0 33.5 0
0 0 0 0 0 33.5
Shear Modulus GV
22 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.33541 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.33541 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.33541
Piezoelectric Modulus ‖eijmax
0.19365 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv S
Final Energy/Atom
-4.2787 eV
Corrected Energy
-9.2208 eV
-9.2208 eV = -8.5574 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159401

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)