material

BaSi2(NO)2

ID:

mp-6764

DOI:

10.17188/1283039


Tags: High pressure experimental phase Barium dioxodinitridodisilicate

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
Non-magnetic
Formation Energy / Atom
-2.355 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
4.39 g/cm3

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

Decomposes To
Stable
Band Gap
3.010 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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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]
Al (mp-134) <1 0 0> <1 1 0> 0.000 212.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.006 314.7
InSb (mp-20012) <1 1 0> <1 0 1> 0.007 249.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.008 212.0
CdTe (mp-406) <1 1 0> <1 0 1> 0.009 249.0
Cu (mp-30) <1 1 0> <1 0 1> 0.010 166.0
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.012 151.6
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.027 249.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.030 213.2
TiO2 (mp-390) <1 1 0> <0 0 1> 0.031 52.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.040 166.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.044 290.1
PbSe (mp-2201) <1 1 0> <1 0 1> 0.046 166.0
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.050 284.2
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.053 303.2
LaF3 (mp-905) <1 0 1> <0 0 1> 0.055 211.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.070 166.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.076 83.0
SiC (mp-7631) <0 0 1> <1 0 1> 0.077 83.0
SiC (mp-8062) <1 1 1> <1 0 1> 0.080 166.0
CdSe (mp-2691) <1 1 0> <1 0 1> 0.092 166.0
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.094 166.0
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.095 83.0
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.106 211.0
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.113 106.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.117 105.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.121 218.5
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.125 211.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.126 213.2
GaN (mp-804) <1 1 1> <0 0 1> 0.130 211.0
C (mp-48) <1 0 1> <0 0 1> 0.137 79.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.141 249.0
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.143 213.2
TePb (mp-19717) <1 0 0> <1 1 0> 0.152 212.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.155 83.0
CdS (mp-672) <0 0 1> <0 0 1> 0.157 263.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.160 263.7
Cu (mp-30) <1 0 0> <0 1 1> 0.162 303.2
Si (mp-149) <1 1 0> <1 0 1> 0.163 83.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.166 166.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.169 52.7
SiC (mp-7631) <1 1 0> <1 0 1> 0.173 83.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.174 211.0
LiF (mp-1138) <1 0 0> <0 1 0> 0.176 213.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.177 157.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.180 211.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.182 157.4
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.183 284.2
C (mp-48) <1 0 0> <0 1 1> 0.183 75.8
GaN (mp-804) <1 0 0> <0 1 1> 0.194 151.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 27 50 0 0 0
27 211 50 0 0 0
50 50 266 0 0 0
0 0 0 61 0 0
0 0 0 0 101 0
0 0 0 0 0 -10
Compliance Tensor Sij (10-12Pa-1)
7.1 -0.6 -1.2 0 0 0
-0.6 5 -0.8 0 0 0
-1.2 -0.8 4.1 0 0 0
0 0 0 16.5 0 0
0 0 0 0 9.9 0
0 0 0 0 0 -100.7
Shear Modulus GV
64 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
-102 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
-19 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
-8.06
Poisson's Ratio
0.61

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlH4NCl4 (mp-24375) 0.7467 0.000 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: N O Si Ba_sv
Final Energy/Atom
-7.6617 eV
Corrected Energy
-220.1455 eV
-220.1455 eV = -214.5272 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419450
  • 173758
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium dioxodinitridodisilicate

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)