material

SrTiN2

ID:

mp-9517

DOI:

10.17188/1313300


Tags: Strontium titanium nitride High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.554 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
4.60 g/cm3

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

Decomposes To
Stable
Band Gap
0.793 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.000 30.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.001 128.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 197.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 167.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 167.4
Mg (mp-153) <1 0 1> <1 0 1> 0.009 169.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.011 42.8
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.012 136.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.012 76.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.013 30.4
Mg (mp-153) <0 0 1> <0 0 1> 0.016 167.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.020 76.1
WS2 (mp-224) <1 0 0> <1 0 1> 0.021 135.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.021 42.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.023 333.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.027 305.0
C (mp-48) <1 0 0> <1 0 1> 0.028 135.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.029 128.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.033 305.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.035 256.9
C (mp-66) <1 1 0> <1 0 1> 0.045 271.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.049 76.1
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.050 271.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.057 60.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.062 256.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.067 237.2
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.069 271.1
Mg (mp-153) <1 1 1> <1 1 0> 0.076 299.8
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.077 289.2
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.080 212.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.084 289.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.084 151.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.089 42.8
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.091 136.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.091 318.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.100 214.1
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.103 67.8
GaP (mp-2490) <1 1 1> <1 0 0> 0.108 212.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.109 121.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.111 76.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.112 171.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.129 242.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.129 318.1
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.130 305.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.130 228.3
Al (mp-134) <1 1 0> <1 1 0> 0.132 256.9
Si (mp-149) <1 1 0> <1 1 0> 0.132 42.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.135 167.4
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.138 271.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.141 42.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 151 67 0 0 0
151 180 67 0 0 0
67 67 181 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 119
Compliance Tensor Sij (10-12Pa-1)
19.3 -15.7 -1.3 0 0 0
-15.7 19.3 -1.3 0 0 0
-1.3 -1.3 6.5 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 8.4
Shear Modulus GV
62 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
3.15
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3V3(FeO5)2 (mp-762685) 0.6199 0.093 4
Li3Ti2Fe3O10 (mp-762694) 0.6055 0.053 4
Li3Fe3(SnO5)2 (mp-762819) 0.6148 0.071 4
Li3V2Fe3O10 (mp-763749) 0.6108 0.064 4
Li2MnOF3 (mp-767180) 0.5827 0.086 4
Ni3O4 (mp-656887) 0.7256 0.000 2
Ni3O4 (mp-714961) 0.7351 0.000 2
Ni3O4 (mp-849536) 0.7213 0.048 2
Fe3O4 (mp-612405) 0.7481 0.274 2
BaHfN2 (mp-10322) 0.1442 0.000 3
BaNiS2 (mp-7486) 0.4108 0.035 3
CsLiBr2 (mp-23057) 0.3504 0.005 3
BaZrN2 (mp-3104) 0.0719 0.000 3
CsLiCl2 (mp-23364) 0.3169 0.000 3
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 Ti_pv Sr_sv
Final Energy/Atom
-7.9257 eV
Corrected Energy
-63.4057 eV
-63.4057 eV = -63.4057 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 85770
Submitted by
User remarks:
  • Strontium titanium nitride
  • High pressure experimental phase

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)