material

MgSiN2

ID:

mp-3677

DOI:

10.17188/1207225


Tags: Magnesium silicon nitride Magnesium silicon nitride (1/1/2)

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
NM
Formation Energy / Atom
-1.365 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
3.07 g/cm3

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

Decomposes To
Stable
Band Gap
3.966 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 23501 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.006 293.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.008 310.8
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.011 211.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.016 160.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.022 229.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.022 229.0
BN (mp-984) <1 0 1> <0 0 1> 0.029 80.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.041 213.7
LiF (mp-1138) <1 1 1> <0 1 0> 0.042 261.7
InP (mp-20351) <1 0 0> <0 1 1> 0.048 211.2
C (mp-66) <1 0 0> <0 1 1> 0.051 126.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.074 294.5
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.076 138.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.077 218.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.084 240.4
Au (mp-81) <1 0 0> <0 1 1> 0.094 211.2
C (mp-66) <1 1 1> <0 0 1> 0.118 133.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.120 172.7
Mg (mp-153) <1 1 0> <1 0 1> 0.121 87.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.126 133.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.127 131.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.129 34.5
SiC (mp-7631) <0 0 1> <1 0 1> 0.138 131.0
PbS (mp-21276) <1 1 0> <0 1 1> 0.142 253.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.142 142.7
C (mp-66) <1 1 0> <0 0 1> 0.149 53.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.149 218.2
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.153 305.6
GaTe (mp-542812) <1 0 0> <1 1 1> 0.155 272.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.155 172.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.155 172.7
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.159 32.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.160 43.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.160 310.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.163 80.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.165 190.3
LaF3 (mp-905) <1 0 1> <1 1 0> 0.165 142.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.166 103.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.166 53.4
InP (mp-20351) <1 1 0> <0 1 1> 0.172 253.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.185 138.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.188 142.7
Ag (mp-124) <1 0 0> <0 1 1> 0.195 211.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.200 138.1
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.201 218.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.203 138.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.213 262.0
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.227 261.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.227 187.0
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.227 337.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 139 70 0 0 0
139 299 109 0 0 0
70 109 318 0 0 0
0 0 0 120 0 0
0 0 0 0 84 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.8 -0.3 0 0 0
-1.8 4.6 -1.2 0 0 0
-0.3 -1.2 3.6 0 0 0
0 0 0 8.4 0 0
0 0 0 0 11.9 0
0 0 0 0 0 7.8
Shear Modulus GV
107 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.25

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.53780 -0.73397 1.33049 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.61188 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.38 0.00 0.00
0.00 4.31 0.00
0.00 0.00 4.43
Dielectric Tensor εij (total)
8.62 0.00 0.00
0.00 7.98 0.00
0.00 0.00 9.83
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.37
Polycrystalline dielectric constant εpoly
(total)
8.81
Refractive Index n
2.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnSiN2 (mp-3606) 0.1219 0.129 3
ZnSiN2 (mp-1020712) 0.2386 0.000 3
LiVN2 (mp-1029932) 0.1225 0.000 3
NaFeO2 (mp-24939) 0.1613 0.049 3
NaFeO2 (mp-566778) 0.1984 0.049 3
Li3AlGeO5 (mp-6765) 0.2622 0.000 4
Li2BeSiO4 (mp-8070) 0.0884 0.000 4
Li2AlFeO4 (mp-770629) 0.3019 0.026 4
Li3AlCrO5 (mp-770586) 0.2956 0.050 4
Li3AlSiO5 (mp-1020023) 0.2967 0.000 4
CdP2 (mp-913) 0.4077 0.000 2
ZnP2 (mp-2782) 0.4999 0.000 2
ZnP2 (mp-11025) 0.5014 0.000 2
ZnP2 (mp-1392) 0.5005 0.003 2
CdP2 (mp-12112) 0.4069 0.000 2
Si (mp-1079297) 0.6523 0.071 1
Si (mp-971661) 0.5859 0.082 1
C (mp-1078845) 0.5653 0.265 1
C (mp-1080826) 0.6146 0.298 1
Si (mp-1095269) 0.5709 0.090 1
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: N Mg_pv Si
Final Energy/Atom
-7.0985 eV
Corrected Energy
-113.5755 eV
-113.5755 eV = -113.5755 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 34614
  • 642668
  • 23501
  • 90731
  • 23669
  • 290869
  • 90730
Submitted by
User remarks:
  • Magnesium silicon nitride

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)