material

Sr3WN3

ID:

mp-1029655


Tags: CNGMD Nitrides

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
-0.964 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
5.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.019 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 165.5
BN (mp-984) <1 0 1> <0 0 1> 0.006 220.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.009 220.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.018 165.5
Mg (mp-153) <0 0 1> <0 0 1> 0.023 165.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.023 128.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.032 165.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.035 128.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.039 214.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.040 220.7
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.046 209.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.047 220.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.048 343.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.048 128.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.052 128.9
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.052 139.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.058 165.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.059 165.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.064 275.9
AlN (mp-661) <1 1 0> <1 0 0> 0.067 214.9
C (mp-66) <1 0 0> <1 0 0> 0.069 128.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.071 275.9
InP (mp-20351) <1 0 0> <1 0 0> 0.071 214.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.072 171.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.073 214.9
Al (mp-134) <1 1 0> <0 0 1> 0.077 275.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.079 171.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.082 214.9
Al (mp-134) <1 0 0> <1 0 0> 0.086 128.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.087 148.9
AlN (mp-661) <0 0 1> <1 0 0> 0.092 300.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.093 220.7
C (mp-48) <1 0 1> <1 0 0> 0.095 257.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.095 128.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.096 69.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.096 257.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.098 300.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.102 257.9
CdS (mp-672) <1 1 1> <1 0 0> 0.105 257.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.105 139.9
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.106 139.9
Cu (mp-30) <1 0 0> <1 0 0> 0.111 128.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.113 214.9
Ni (mp-23) <1 1 0> <0 0 1> 0.114 275.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.117 55.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.124 43.0
TiO2 (mp-390) <1 1 0> <1 0 1> 0.128 209.8
Mg (mp-153) <1 0 1> <1 0 1> 0.135 279.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.143 223.3
C (mp-48) <1 1 1> <1 0 0> 0.147 171.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 36 39 0 0 0
36 88 39 0 0 0
39 39 107 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
14.8 -4.4 -3.8 0 0 0
-4.4 14.8 -3.8 0 0 0
-3.8 -3.8 12.2 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 38.5
Shear Modulus GV
30 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
16.87 -0.00 0.00
0.00 16.87 0.00
0.00 0.00 12.79
Dielectric Tensor εij (total)
21.45 -0.00 0.00
0.00 21.45 0.00
0.00 0.00 19.64
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.51
Polycrystalline dielectric constant εpoly
(total)
20.84
Refractive Index n
3.94
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3MnN3 (mp-9324) 0.2491 0.000 3
Ba3CrN3 (mp-12905) 0.2480 0.000 3
Sr3OsN3 (mp-1029686) 0.2595 0.000 3
Sr3IrN3 (mp-1029741) 0.2998 0.000 3
Sr3RuN3 (mp-1029750) 0.2675 0.000 3
KNa2BO3 (mp-8263) 0.7004 0.000 4
BaLiBO3 (mp-6499) 0.6829 0.000 4
LiMnBO3 (mp-769942) 0.6990 0.056 4
LiFeBO3 (mp-769690) 0.5516 0.084 4
Ba4GaN3O (mp-1019516) 0.7363 0.064 4
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: Sr_sv W_pv N
Final Energy/Atom
-6.9471 eV
Corrected Energy
-97.2588 eV
-97.2588 eV = -97.2588 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)