material

Ba(Si3N4)2

ID:

mp-567771

DOI:

10.17188/1274036


Tags: High pressure experimental phase Barium octanitrido hexasilicate

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
-1.326 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
3.78 g/cm3

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

Decomposes To
Stable
Band Gap
3.255 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
Imm2 [44]
Hall
I 2 2
Point Group
mm2
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]
C (mp-66) <1 0 0> <1 0 1> 0.018 254.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.025 88.3
InSb (mp-20012) <1 0 0> <1 1 0> 0.030 88.3
CdTe (mp-406) <1 0 0> <1 1 0> 0.037 88.3
InP (mp-20351) <1 0 0> <1 1 0> 0.040 176.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.045 264.8
Te2W (mp-22693) <1 0 0> <0 0 1> 0.052 194.7
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.059 321.6
TiO2 (mp-390) <1 1 0> <0 0 1> 0.098 155.8
TiO2 (mp-390) <1 0 0> <0 1 0> 0.098 183.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.099 272.6
Au (mp-81) <1 1 0> <0 0 1> 0.105 272.6
CdS (mp-672) <1 0 1> <1 0 0> 0.110 226.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.110 194.7
C (mp-48) <1 0 1> <1 0 0> 0.118 301.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.119 194.7
Al (mp-134) <1 0 0> <0 0 1> 0.120 194.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.121 226.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.122 88.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.131 194.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.155 233.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.162 272.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.167 194.7
Ag (mp-124) <1 1 0> <0 0 1> 0.169 272.6
Au (mp-81) <1 0 0> <1 1 0> 0.177 88.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.180 194.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.186 226.1
GaN (mp-804) <1 1 0> <0 1 0> 0.192 321.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.201 155.8
C (mp-48) <0 0 1> <0 1 0> 0.212 229.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.223 155.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.228 226.1
CdS (mp-672) <1 0 0> <0 0 1> 0.234 311.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.240 350.5
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.242 226.1
TiO2 (mp-390) <0 0 1> <0 1 1> 0.249 301.2
BN (mp-984) <1 1 1> <0 0 1> 0.257 233.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.262 194.7
BN (mp-984) <1 0 0> <0 1 0> 0.266 229.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.267 194.7
GaN (mp-804) <0 0 1> <0 1 1> 0.271 240.9
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.277 301.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.285 226.1
LaF3 (mp-905) <0 0 1> <0 1 1> 0.285 180.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.290 321.6
Al (mp-134) <1 1 0> <1 0 0> 0.292 226.1
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.302 88.3
InAs (mp-20305) <1 0 0> <0 1 1> 0.304 301.2
Mg (mp-153) <1 0 0> <1 0 0> 0.304 150.7
MgO (mp-1265) <1 1 1> <1 0 1> 0.304 254.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 83 75 0 0 0
83 315 63 0 0 0
75 63 352 0 0 0
0 0 0 76 0 0
0 0 0 0 130 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
4.3 -1 -0.7 0 0 0
-1 3.5 -0.4 0 0 0
-0.7 -0.4 3.1 0 0 0
0 0 0 13.2 0 0
0 0 0 0 7.7 0
0 0 0 0 0 11.3
Shear Modulus GV
106 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KZn4(BO3)3 (mp-6652) 0.6152 0.007 4
LiCoSiO4 (mp-765142) 0.5827 0.104 4
Li2Co2(SiO3)3 (mp-763406) 0.6300 0.076 4
Li2Fe2(SiO3)3 (mp-762533) 0.6373 0.077 4
LiFe2Si2O7 (mp-780866) 0.6211 0.051 4
Ge2N2O (mp-867745) 0.5925 0.041 3
Ge2N2O (mp-777483) 0.6599 0.070 3
Ge2N2O (mp-778194) 0.6460 0.035 3
BaAl4O7 (mp-1019532) 0.5767 0.023 3
Sr(Si3N4)2 (mp-567278) 0.1923 0.000 3
RbLi2Ga2(BO3)3 (mp-16872) 0.7061 0.005 5
RbLi2V2(BO3)3 (mp-772424) 0.7335 0.062 5
LaAl2Si5N9O (mp-677482) 0.5355 0.150 5
RbLi2Ni2(BO3)3 (mp-770719) 0.7292 0.073 5
KLiZnP2O7 (mp-554164) 0.7420 0.000 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: Ba_sv Si N
Final Energy/Atom
-7.8659 eV
Corrected Energy
-117.9887 eV
-117.9887 eV = -117.9887 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 417444
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium octanitrido hexasilicate

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)