material

ScBIr3

ID:

mp-10113

DOI:

10.17188/1186097


Tags: Scandium iridium boride (1/3/1)

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
Unknown
Formation Energy / Atom
-0.642 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
14.69 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
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 ↑ ↓

  • 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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 155.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 219.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 155.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 86.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.005 219.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 155.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.019 219.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 155.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 223.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.029 137.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.029 219.2
Ag (mp-124) <1 1 1> <1 1 1> 0.031 29.8
Ag (mp-124) <1 1 0> <1 1 0> 0.032 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.034 17.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.034 310.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.035 86.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.041 119.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.042 208.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.072 137.8
Si (mp-149) <1 1 1> <1 1 1> 0.072 208.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.081 208.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.093 292.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.109 208.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.116 219.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.125 219.2
Au (mp-81) <1 1 1> <1 1 1> 0.126 29.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.128 219.2
Au (mp-81) <1 1 0> <1 1 0> 0.130 24.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.135 155.0
Mg (mp-153) <1 0 1> <1 0 0> 0.135 206.7
Au (mp-81) <1 0 0> <1 0 0> 0.139 17.2
C (mp-48) <1 0 1> <1 1 0> 0.140 316.6
C (mp-66) <1 1 1> <1 1 1> 0.140 89.5
C (mp-66) <1 1 0> <1 1 0> 0.144 73.1
GaTe (mp-542812) <1 0 1> <1 1 0> 0.147 97.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.171 89.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.179 73.1
Cu (mp-30) <1 1 1> <1 1 1> 0.187 89.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.190 155.0
Cu (mp-30) <1 1 0> <1 1 0> 0.192 73.1
C (mp-48) <1 1 1> <1 1 0> 0.194 170.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.196 89.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.199 155.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.205 219.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.207 120.6
Mg (mp-153) <1 1 1> <1 0 0> 0.213 275.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.213 258.3
GaN (mp-804) <1 1 1> <1 0 0> 0.214 275.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.220 155.0
AlN (mp-661) <1 1 0> <1 1 0> 0.227 219.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
472 122 122 0 0 0
122 472 122 0 0 0
122 122 472 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 10.7
Shear Modulus GV
126 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
115 GPa
Bulk Modulus KR
238 GPa
Shear Modulus GVRH
120 GPa
Bulk Modulus KVRH
238 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Sc_sv Ir
Final Energy/Atom
-8.5641 eV
Corrected Energy
-42.8207 eV
-42.8207 eV = -42.8207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44423

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)