material

ScBRh3

ID:

mp-569875

DOI:

10.17188/1275310


Tags: High pressure experimental phase Rhodium scandium boride (3/1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.757 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
8.59 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 ↑ ↓

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]
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 217.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 153.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.001 206.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.002 217.1
C (mp-66) <1 1 1> <1 1 1> 0.002 88.6
C (mp-66) <1 1 0> <1 1 0> 0.002 72.4
Si (mp-149) <1 1 1> <1 1 1> 0.003 206.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.005 136.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.006 88.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.011 88.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.012 217.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.013 153.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.021 217.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.022 153.5
Mg (mp-153) <1 1 1> <1 0 0> 0.024 273.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 265.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.030 217.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.033 153.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.034 307.1
C (mp-48) <0 0 1> <1 1 1> 0.035 206.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.055 153.5
C (mp-48) <1 1 1> <1 1 0> 0.056 168.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.057 217.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.061 153.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.063 72.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.066 206.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.079 217.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.089 153.5
BN (mp-984) <1 0 1> <1 1 1> 0.094 325.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.095 153.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.101 217.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.104 221.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.108 153.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.114 96.5
AlN (mp-661) <1 1 0> <1 1 0> 0.117 217.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.121 217.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.126 85.3
BN (mp-984) <1 0 0> <1 0 0> 0.128 290.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.132 136.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.136 217.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.150 289.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.152 136.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.156 265.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.170 153.5
BN (mp-984) <0 0 1> <1 1 1> 0.171 88.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.179 221.8
Ag (mp-124) <1 1 1> <1 1 1> 0.206 29.5
GaN (mp-804) <0 0 1> <1 1 1> 0.207 118.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.209 307.1
Ag (mp-124) <1 1 0> <1 1 0> 0.211 24.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
382 100 100 0 0 0
100 382 100 0 0 0
100 100 382 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.6 -0.6 0 0 0
-0.6 2.9 -0.6 0 0 0
-0.6 -0.6 2.9 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
100 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnBiO3 (mp-971706) 0.0000 0.381 3
BeZnO3 (mp-984552) 0.0000 0.759 3
SrMnO3 (mp-1017466) 0.0000 0.043 3
ZrRu3C (mp-10706) 0.0000 0.000 3
CaPd3C (mp-12572) 0.0000 0.238 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 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
Ca3Sb2 (mp-1013546) 0.0000 0.379 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Mn4N (mp-505622) 0.0000 0.000 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.335 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: Sc_sv B Rh_pv
Final Energy/Atom
-7.7743 eV
Corrected Energy
-38.8716 eV
-38.8716 eV = -38.8716 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 44561
Submitted by
User remarks:
  • High pressure experimental phase
  • Rhodium scandium 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)