material

LiSn2N3

ID:

mp-1029294


Tags: CNGMD Nitrides

Material Details

Final Magnetic Moment
0.001 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
-0.208 eV

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

Energy Above Hull / Atom
0.070 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
5.45 g/cm3

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

Decomposes To
LiN3 + Sn
Band Gap
0.847 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.010 132.8
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.010 85.7
GaN (mp-804) <1 1 0> <1 0 0> 0.014 58.2
GaN (mp-804) <0 0 1> <0 1 0> 0.015 232.5
InP (mp-20351) <1 0 0> <0 1 1> 0.016 71.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.022 85.7
Mg (mp-153) <1 1 0> <1 0 0> 0.026 58.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.029 132.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.035 188.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.035 62.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.037 125.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.040 188.6
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.040 284.4
AlN (mp-661) <1 0 0> <1 0 1> 0.045 171.4
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.046 166.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.046 291.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.052 62.9
Ni (mp-23) <1 0 0> <0 1 0> 0.052 232.5
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.056 132.8
BN (mp-984) <1 0 1> <0 1 0> 0.058 365.3
Mg (mp-153) <1 0 1> <0 1 0> 0.060 132.8
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.065 284.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.072 125.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.072 125.7
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.080 166.0
Mg (mp-153) <0 0 1> <1 0 0> 0.081 174.7
C (mp-66) <1 1 0> <0 1 0> 0.082 199.2
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.084 265.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.085 291.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.090 314.3
AlN (mp-661) <1 0 1> <0 0 1> 0.094 125.7
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.103 142.2
PbS (mp-21276) <1 0 0> <0 1 1> 0.104 71.1
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.105 268.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.110 174.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.110 174.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.116 291.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.120 265.7
InP (mp-20351) <1 1 0> <0 1 0> 0.121 99.6
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.124 284.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.125 251.4
BN (mp-984) <0 0 1> <0 1 0> 0.125 265.7
Au (mp-81) <1 1 0> <0 1 0> 0.129 99.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.129 132.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.131 201.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.131 201.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.133 174.7
GaTe (mp-542812) <0 0 1> <0 1 0> 0.134 298.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.135 265.7
CsI (mp-614603) <1 1 0> <0 1 0> 0.145 265.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 53 39 0 0 0
53 157 51 0 0 0
39 51 175 0 0 0
0 0 0 42 0 0
0 0 0 0 52 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.4 -1.1 0 0 0
-2.4 7.7 -1.7 0 0 0
-1.1 -1.7 6.5 0 0 0
0 0 0 23.7 0 0
0 0 0 0 19.4 0
0 0 0 0 0 22.9
Shear Modulus GV
50 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.15302 0.00000
0.00000 0.00000 0.00000 -0.22590 0.00000 0.00000
-0.20616 -0.29340 0.92702 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.99396 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.83 0.00 0.00
0.00 6.89 0.00
0.00 0.00 7.58
Dielectric Tensor εij (total)
11.23 0.00 0.00
0.00 11.58 0.00
0.00 0.00 13.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.10
Polycrystalline dielectric constant εpoly
(total)
12.05
Refractive Index n
2.66
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2CO (mp-772624) 0.1308 0.076 3
NbZn2N3 (mp-1029422) 0.1237 0.000 3
TaZn2N3 (mp-1029387) 0.1304 0.000 3
Zn2SbN3 (mp-1029334) 0.1314 0.000 3
Zn2MoN3 (mp-1029269) 0.0924 0.117 3
Li16V3Ga13O32 (mp-775681) 0.1768 0.029 4
Li4VGa3O8 (mp-772233) 0.1712 0.038 4
Li2ZnSnS4 (mp-555186) 0.1503 0.000 4
ZnGaNO (mp-558481) 0.1843 0.059 4
ZnGa3N3O (mp-555777) 0.1361 0.025 4
CdTe (mp-685146) 0.1991 0.005 2
CoO (mp-561373) 0.2211 0.007 2
AlN (mp-661) 0.2158 0.000 2
CoO (mp-19128) 0.2206 0.007 2
AgH (mp-1096804) 0.2200 0.132 2
Ge (mp-1007760) 0.2644 0.020 1
Si (mp-165) 0.2640 0.011 1
C (mp-611426) 0.3271 0.145 1
C (mp-47) 0.2654 0.160 1
Ge (mp-1091415) 0.3269 0.022 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: Li_sv Sn_d N
Final Energy/Atom
-5.8386 eV
Corrected Energy
-140.1259 eV
-140.1259 eV = -140.1259 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)