material

BaNaScSi2O7

ID:

mp-866298

DOI:

10.17188/1311544


Tags: High pressure experimental phase Sodium barium scandium disilicate

Material Details

Final Magnetic Moment
0.004 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
-3.355 eV

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

Energy Above Hull / Atom
0.005 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
Na4Sc2Si4O13 + BaSiO3 + Sc2O3
Band Gap
4.661 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
ZnO (mp-2133) <1 1 1> <1 0 0> 0.002 252.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.007 288.0
C (mp-48) <0 0 1> <0 0 1> 0.011 195.9
Al (mp-134) <1 0 0> <0 0 1> 0.014 195.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.019 195.9
C (mp-48) <1 1 1> <0 0 1> 0.027 235.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.033 202.1
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.035 280.3
TiO2 (mp-390) <1 0 1> <1 1 1> 0.041 280.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.041 294.2
AlN (mp-661) <1 1 1> <1 1 0> 0.050 229.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.056 274.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.065 303.2
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.070 209.0
LiTaO3 (mp-3666) <0 0 1> <1 1 -1> 0.072 234.0
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.076 172.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.080 274.2
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.081 280.3
TeO2 (mp-2125) <1 0 0> <1 0 -1> 0.082 210.4
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.084 220.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.085 151.6
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.096 263.0
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.103 252.7
LiNbO3 (mp-3731) <0 0 1> <1 1 -1> 0.107 234.0
SiC (mp-11714) <1 0 0> <0 1 1> 0.110 278.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.118 303.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.124 274.2
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.130 280.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.131 274.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.132 235.1
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.135 209.0
MgO (mp-1265) <1 1 0> <1 1 1> 0.139 280.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.140 151.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.141 151.6
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.147 220.7
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.149 252.7
Cu (mp-30) <1 1 0> <1 1 -1> 0.151 312.0
Mg (mp-153) <1 1 0> <1 1 0> 0.151 229.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.151 235.1
CdSe (mp-2691) <1 0 0> <0 1 0> 0.151 115.2
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.154 220.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.155 235.1
CaCO3 (mp-3953) <1 1 1> <1 1 0> 0.156 153.3
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.156 115.2
SiC (mp-11714) <1 1 1> <1 0 1> 0.157 220.7
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 0.158 157.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.159 115.2
Ge (mp-32) <1 1 0> <0 0 1> 0.160 235.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.162 115.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.167 229.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 45 56 0 -3 0
45 216 58 0 -4 0
56 58 131 0 17 0
0 0 0 45 0 -14
-3 -4 17 0 52 0
0 0 0 -14 0 35
Compliance Tensor Sij (10-12Pa-1)
9 -0.8 -3.7 0 1.6 0
-0.8 5.4 -2.2 0 1 0
-3.7 -2.2 10.6 0 -3.7 0
0 0 0 25.4 0 9.8
1.6 1 -3.7 0 20.5 0
0 0 0 9.8 0 32.1
Shear Modulus GV
48 GPa
Bulk Modulus KV
89 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3EuSi3(HO5)2 (mp-758551) 0.6523 0.000 5
K3TbSi3(HO5)2 (mp-759928) 0.6684 0.000 5
K3ErSi3(HO5)2 (mp-758527) 0.6118 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 Na_pv Sc_sv Si O
Final Energy/Atom
-7.5261 eV
Corrected Energy
-190.4576 eV
-190.4576 eV = -180.6256 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 166998
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium barium scandium disilicate

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)