material

ScBi

ID:

mp-570632

DOI:

10.17188/1275825


Tags: Bismuth scandium (1/1)

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
-0.664 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
7.67 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 291.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 103.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 252.5
C (mp-48) <0 0 1> <1 1 1> 0.003 63.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.004 328.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.005 252.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 206.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 145.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.008 218.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.019 51.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 36.4
Ni (mp-23) <1 0 0> <1 1 0> 0.023 257.7
GaN (mp-804) <0 0 1> <1 1 1> 0.024 63.1
C (mp-66) <1 1 0> <1 1 0> 0.025 309.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 72.9
Al (mp-134) <1 1 1> <1 1 1> 0.028 252.5
Al (mp-134) <1 1 0> <1 1 0> 0.029 206.2
Al (mp-134) <1 0 0> <1 0 0> 0.033 145.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.040 291.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.043 291.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.051 154.6
Ag (mp-124) <1 0 0> <1 0 0> 0.056 291.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.059 154.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.069 63.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.071 51.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.075 309.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.080 36.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.081 145.8
Ni (mp-23) <1 1 1> <1 1 1> 0.093 63.1
Ni (mp-23) <1 1 0> <1 1 0> 0.097 51.5
Cu (mp-30) <1 1 0> <1 1 0> 0.099 206.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.106 315.6
Au (mp-81) <1 0 0> <1 0 0> 0.136 291.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.139 218.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.140 291.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.174 315.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.193 154.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.202 189.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.206 291.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.210 255.1
C (mp-48) <1 1 0> <1 0 0> 0.217 328.0
AlN (mp-661) <0 0 1> <1 0 0> 0.230 291.6
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.238 255.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.252 109.3
BN (mp-984) <0 0 1> <1 0 0> 0.252 109.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.257 182.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.275 291.6
LaF3 (mp-905) <1 0 0> <1 1 1> 0.281 315.6
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.287 315.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 22 22 0 0 0
22 128 22 0 0 0
22 22 128 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
8.2 -1.2 -1.2 0 0 0
-1.2 8.2 -1.2 0 0 0
-1.2 -1.2 8.2 0 0 0
0 0 0 50.5 0 0
0 0 0 0 50.5 0
0 0 0 0 0 50.5
Shear Modulus GV
33 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
1.25
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Bi
Final Energy/Atom
-5.7709 eV
Corrected Energy
-11.5418 eV
-11.5418 eV = -11.5418 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58856

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)