material

ScBO3

ID:

mp-8697

DOI:

10.17188/1312590


Tags: Scandium borate

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
Unknown
Formation Energy / Atom
-3.453 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
3.35 g/cm3

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

Decomposes To
Stable
Band Gap
4.118 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 239.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.001 257.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 259.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.002 20.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.005 179.7
Te2W (mp-22693) <1 1 0> <1 0 0> 0.024 222.9
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.043 257.3
Au (mp-81) <1 0 0> <0 0 1> 0.045 139.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.058 259.5
AlN (mp-661) <0 0 1> <0 0 1> 0.062 59.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.062 179.7
GaN (mp-804) <0 0 1> <0 0 1> 0.067 79.9
Ag (mp-124) <1 0 0> <0 0 1> 0.092 139.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.096 159.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.103 297.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.113 307.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.122 297.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.123 259.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.134 179.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.136 279.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.136 179.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.145 299.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.147 359.3
Ni (mp-23) <1 1 1> <0 0 1> 0.150 259.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.157 159.7
Ni (mp-23) <1 0 0> <0 0 1> 0.159 219.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.159 297.2
CdS (mp-672) <1 0 1> <1 1 0> 0.162 128.7
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.162 257.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.167 159.7
Mg (mp-153) <1 0 0> <1 0 0> 0.170 148.6
Mg (mp-153) <1 1 0> <1 1 0> 0.170 257.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.172 319.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.179 128.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.183 319.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.187 59.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.204 99.8
Cu (mp-30) <1 1 0> <0 0 1> 0.227 299.5
CdS (mp-672) <1 0 0> <0 0 1> 0.238 339.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.244 222.9
C (mp-48) <0 0 1> <0 0 1> 0.249 139.7
Au (mp-81) <1 1 0> <0 0 1> 0.266 99.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.266 230.8
AlN (mp-661) <1 0 0> <0 0 1> 0.267 379.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.273 128.7
C (mp-48) <1 1 1> <0 0 1> 0.286 239.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.289 259.5
Al (mp-134) <1 1 1> <0 0 1> 0.293 259.5
C (mp-48) <1 0 1> <1 0 0> 0.305 297.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.322 259.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
323 125 102 27 0 0
125 323 102 -27 -0 0
102 102 196 0 0 0
27 -27 0 73 0 -0
0 -0 0 0 73 27
0 0 0 -0 27 99
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.3 -1.5 -2 0 0
-1.3 4.3 -1.5 2 0 0
-1.5 -1.5 6.7 0 0 0
-2 2 0 15.1 0 0
0 0 0 0 15.1 -4.1
0 0 0 0 -4.1 11.2
Shear Modulus GV
83 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B O Sc_sv
Final Energy/Atom
-8.5949 eV
Corrected Energy
-90.1624 eV
-90.1624 eV = -85.9487 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
6.10 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
6.12 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
7.64 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
7.65 eV
derivative discontinuity
functional
GLLB-SC
1.53 eV

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ICSD IDs
  • 65010

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)