material

SrYSi4N7

ID:

mp-6606

DOI:

10.17188/1268502


Tags: Strontium yttrium heptanitridotetrasilicate

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
-1.459 eV

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

Energy Above Hull / Atom
0.001 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
4.08 g/cm3

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

Decomposes To
Sr2Si5N8 + Y3Si6N11 + YN
Band Gap
2.744 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 222.7
Al (mp-134) <1 1 0> <1 1 0> 0.000 207.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 286.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 207.6
C (mp-66) <1 1 1> <0 0 1> 0.017 286.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.019 222.7
GaN (mp-804) <0 0 1> <0 0 1> 0.024 222.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 222.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.026 222.7
Ni (mp-23) <1 1 0> <1 1 0> 0.027 103.8
BN (mp-984) <1 0 1> <0 0 1> 0.036 222.7
BN (mp-984) <0 0 1> <0 0 1> 0.042 286.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.042 286.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.045 222.7
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.063 127.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.068 286.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.068 286.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.078 95.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.083 222.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.084 222.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.092 254.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.100 271.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.104 299.7
CdS (mp-672) <1 0 0> <1 0 1> 0.109 203.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.126 103.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.133 95.5
Mg (mp-153) <1 1 0> <0 0 1> 0.136 286.4
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.141 108.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.147 31.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.155 254.6
C (mp-48) <1 1 1> <1 0 0> 0.164 299.7
Mg (mp-153) <0 0 1> <0 0 1> 0.167 222.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.179 350.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.188 95.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.190 239.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.190 179.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.191 127.3
CdS (mp-672) <0 0 1> <0 0 1> 0.216 286.4
Ni (mp-23) <1 0 0> <0 0 1> 0.222 254.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.239 179.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.241 135.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.253 222.7
BN (mp-984) <1 0 0> <0 0 1> 0.261 350.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.292 299.7
InP (mp-20351) <1 0 0> <1 0 0> 0.302 179.8
InP (mp-20351) <1 1 0> <0 0 1> 0.303 254.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.321 222.7
Mg (mp-153) <1 0 1> <1 0 1> 0.327 203.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.329 179.8
CdS (mp-672) <1 0 1> <1 0 0> 0.334 299.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 107 99 0 0 0
107 302 99 0 0 0
99 99 319 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4 -1.1 -0.9 0 0 0
-1.1 4 -0.9 0 0 0
-0.9 -0.9 3.7 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 10.2
Shear Modulus GV
102 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
171 GPa
Shear Modulus GVRH
102 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: N Si Sr_sv Y_sv
Final Energy/Atom
-8.0380 eV
Corrected Energy
-208.9877 eV
-208.9877 eV = -208.9877 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150459
  • 98275

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)