material

ScBrO

ID:

mp-546279

DOI:

10.17188/1267182


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
-3.028 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
3.65 g/cm3

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

Decomposes To
Stable
Band Gap
3.236 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.002 269.7
LiF (mp-1138) <1 1 1> <0 1 0> 0.003 289.2
C (mp-66) <1 0 0> <0 1 0> 0.003 64.3
YVO4 (mp-19133) <1 1 1> <1 1 1> 0.005 250.8
GaTe (mp-542812) <1 0 0> <0 1 0> 0.009 224.9
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.009 179.0
Mg (mp-153) <1 0 1> <1 0 0> 0.009 286.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.012 179.0
TiO2 (mp-390) <1 1 0> <0 1 1> 0.016 105.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.016 214.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.018 240.5
ZnO (mp-2133) <1 1 1> <1 0 1> 0.020 346.8
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.022 224.9
TiO2 (mp-390) <0 0 1> <1 1 0> 0.023 144.3
Te2W (mp-22693) <1 0 0> <1 0 1> 0.023 192.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.024 228.0
AlN (mp-661) <1 1 1> <1 0 0> 0.025 143.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.026 179.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.031 214.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.031 240.5
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.032 281.2
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.037 301.0
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.038 224.9
WS2 (mp-224) <0 0 1> <0 1 0> 0.039 160.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.040 160.6
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.043 269.7
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.043 160.6
GaN (mp-804) <1 1 1> <1 0 0> 0.043 179.0
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.045 257.0
AlN (mp-661) <1 0 1> <1 1 1> 0.045 250.8
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.047 48.1
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.049 281.2
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.050 250.6
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.054 246.0
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.059 308.2
Mg (mp-153) <1 1 1> <1 0 0> 0.061 179.0
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.065 250.6
InAs (mp-20305) <1 1 0> <0 1 1> 0.066 105.4
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.068 160.6
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.068 105.4
BN (mp-984) <0 0 1> <0 0 1> 0.073 156.7
C (mp-66) <1 1 0> <0 1 1> 0.075 35.1
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.075 281.2
InSb (mp-20012) <1 1 0> <1 0 1> 0.076 192.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.076 240.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.076 179.0
SiC (mp-8062) <1 1 0> <0 1 1> 0.078 105.4
C (mp-48) <1 1 1> <0 0 1> 0.080 171.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.081 228.0
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.082 308.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 1 30 0 0 0
1 12 3 0 0 0
30 3 121 0 0 0
0 0 0 1 0 0
0 0 0 0 49 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
10.4 -0.3 -2.6 0 0 0
-0.3 81.3 -1.7 0 0 0
-2.6 -1.7 9 0 0 0
0 0 0 699.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 330.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
25.92
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoBrO (mp-752637) 0.2220 0.029 3
InBrO (mp-27703) 0.1853 0.000 3
TmBrO (mp-754526) 0.1676 0.009 3
ZrBrN (mp-570157) 0.2387 0.014 3
VBrO (mp-32497) 0.1757 0.000 3
RhN3 (mp-2118) 0.7336 0.443 2
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 Sc_sv Br Br Sc_sv Sc_sv O O Br Br O O
Final Energy/Atom
-7.0934 eV
Corrected Energy
-43.9651 eV
-43.9651 eV = -42.5606 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 170774
Submitted by
User remarks:
  • Scandium oxide bromide

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)