material

Sc3SnB
ID:

mp-10139
DOI:

10.17188/1186670

Tags: Scandium tin boride (3/1/1) 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
NM
Formation Energy / Atom
-0.604 eV

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

Energy Above Hull / Atom
0.011 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
4.34 g/cm3

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

Decomposes To
Sc5Sn3 + ScB2 + Sc
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.002 112.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 92.1
Al (mp-134) <1 1 1> <1 1 1> 0.003 112.8
Al (mp-134) <1 1 0> <1 1 0> 0.003 92.1
Au (mp-81) <1 0 0> <1 0 0> 0.003 86.8
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.005 263.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 21.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 37.6
Ag (mp-124) <1 0 0> <1 0 0> 0.006 86.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.013 238.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.016 92.1
SiC (mp-7631) <1 1 1> <1 1 0> 0.018 245.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.020 245.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.022 245.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.023 173.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.024 263.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.029 61.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.031 43.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.034 263.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.035 37.6
Ni (mp-23) <1 1 1> <1 1 1> 0.038 150.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.038 195.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.040 337.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.047 122.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.049 108.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.058 184.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.068 195.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.069 61.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.077 263.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.078 43.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.078 195.3
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.086 187.9
Mg (mp-153) <0 0 1> <1 1 1> 0.093 112.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.095 263.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.099 195.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.102 61.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.108 43.4
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.109 187.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.111 92.1
AlN (mp-661) <1 0 0> <1 0 0> 0.123 282.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.123 92.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.125 61.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.127 130.2
Cu (mp-30) <1 1 0> <1 1 0> 0.127 337.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.131 43.4
AlN (mp-661) <1 1 0> <1 1 0> 0.139 245.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.141 92.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.163 21.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.163 92.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.166 150.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 27 27 0 0 0
27 194 27 0 0 0
27 27 194 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.7 -0.7 0 0 0
-0.7 5.3 -0.7 0 0 0
-0.7 -0.7 5.3 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
70 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3AuO (mp-9200) 0.0000 0.000 3
DyBRh3 (mp-3183) 0.0000 0.000 3
TmBPd3 (mp-10134) 0.0000 0.112 3
GdBPd3 (mp-20967) 0.0000 0.111 3
Ti3TlC (mp-4563) 0.0000 0.010 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: B Sc_sv Sn_d
Final Energy/Atom
-6.5431 eV
Corrected Energy
-32.7153 eV
-32.7153 eV = -32.7153 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 167912
  • 44585
  • 167913
  • 167914
Submitted by
User remarks:
  • Scandium tin boride (3/1/1)

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)