material

SrTaNO2

ID:

mp-552454

DOI:

10.17188/1267568


Tags: 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
-2.721 eV

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

Energy Above Hull / Atom
0.046 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
7.86 g/cm3

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

Decomposes To
SrTaNO2
Band Gap
0.755 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
I4/mcm [140]
Hall
-I 4 2c
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 ↑ ↓

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.015 290.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.022 64.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.023 32.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.028 32.2
Ni (mp-23) <1 0 0> <0 0 1> 0.039 161.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.057 32.2
C (mp-66) <1 0 0> <0 0 1> 0.059 64.4
AlN (mp-661) <1 0 0> <1 0 1> 0.069 284.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.085 281.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.106 128.9
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.108 198.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.114 234.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.115 132.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.116 161.1
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.122 198.7
Al (mp-134) <1 0 0> <0 0 1> 0.125 32.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.125 234.2
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.133 284.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.143 257.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.143 161.1
SiC (mp-11714) <1 0 1> <1 1 1> 0.151 294.7
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.164 64.4
Ni (mp-23) <1 1 1> <1 0 1> 0.169 170.6
Mg (mp-153) <0 0 1> <1 0 1> 0.170 113.7
Cu (mp-30) <1 0 0> <0 0 1> 0.172 64.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.172 113.7
AlN (mp-661) <0 0 1> <1 0 0> 0.173 234.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.189 161.1
AlN (mp-661) <1 0 1> <0 0 1> 0.193 193.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.204 113.7
WS2 (mp-224) <0 0 1> <1 0 1> 0.204 113.7
BN (mp-984) <1 0 1> <1 1 1> 0.211 221.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.216 140.5
Al (mp-134) <1 1 1> <1 0 1> 0.218 56.9
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.231 327.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.236 161.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.236 290.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.237 93.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.244 93.7
BN (mp-984) <1 0 0> <0 0 1> 0.251 96.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.258 56.9
CdS (mp-672) <1 1 1> <0 0 1> 0.259 257.8
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.259 56.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.268 93.7
C (mp-66) <1 1 0> <1 0 1> 0.269 284.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.276 225.6
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.279 56.9
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.281 341.1
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.287 56.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.287 64.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
293 90 104 0 0 0
90 293 104 0 0 0
104 104 439 0 0 0
0 0 0 115 0 0
0 0 0 0 115 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
4 -1 -0.7 0 0 0
-1 4 -0.7 0 0 0
-0.7 -0.7 2.6 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 7.7
Shear Modulus GV
121 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
118 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2GaSbO6 (mp-6304) 0.1388 0.026 4
Sr2CoMoO6 (mp-18805) 0.1605 0.000 4
Sr2FeReO6 (mp-554620) 0.1716 0.000 4
Sr2NiOsO6 (mp-19119) 0.1047 0.000 4
Sr2ReNiO6 (mp-32307) 0.1251 0.059 4
SrHfO3 (mp-3721) 0.1993 0.006 3
BaPbO3 (mp-20991) 0.2114 0.003 3
Ti3PdO (mp-760414) 0.1638 0.000 3
CeAlO3 (mp-4096) 0.2082 0.000 3
SrRuO3 (mp-4525) 0.1501 0.010 3
Sr8Mg3Fe(MoO6)4 (mp-744025) 0.3627 0.000 5
Sr10Fe4Co(MoO6)5 (mp-745112) 0.3070 0.075 5
Sr20Fe3Co7(MoO6)10 (mp-744266) 0.3352 0.002 5
Sr20FeCo9(MoO6)10 (mp-706242) 0.2919 0.000 5
Sr4La4Mn7CuO24 (mp-698710) 0.3194 0.008 5
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 N Ta_pv Ta_pv O O Sr_sv Sr_sv O O Sr_sv Sr_sv Ta_pv Ta_pv N N
Final Energy/Atom
-8.7128 eV
Corrected Energy
-89.9371 eV
-89.9371 eV = -87.1279 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411137
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum strontium dioxide 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)