material

DyScO3

ID:

mp-31120

DOI:

10.17188/1205443


Tags: Dysprosium scandate(III)

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
-3.979 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.026 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
6.78 g/cm3

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

Decomposes To
Sc2O3 + Dy2O3
Band Gap
4.457 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
Pnma [62]
Hall
-P 2ac 2n
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]
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.013 282.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.014 45.9
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.017 63.3
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.018 316.5
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.019 55.6
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.019 70.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.020 43.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.024 53.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.033 31.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.038 229.6
TiO2 (mp-390) <1 0 0> <1 0 1> 0.052 111.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.058 305.0
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.060 214.7
GaN (mp-804) <1 1 1> <0 1 1> 0.080 214.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.085 217.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.088 45.9
CdS (mp-672) <0 0 1> <0 1 0> 0.089 305.0
Al (mp-134) <1 1 0> <1 0 0> 0.091 45.9
C (mp-66) <1 0 0> <1 1 0> 0.093 63.3
WS2 (mp-224) <1 0 1> <1 0 1> 0.096 278.0
NaCl (mp-22862) <1 1 0> <1 0 0> 0.101 45.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.103 45.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.106 156.7
BN (mp-984) <0 0 1> <0 0 1> 0.108 313.5
C (mp-48) <1 0 1> <0 1 1> 0.115 161.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.116 183.7
Mg (mp-153) <0 0 1> <0 0 1> 0.120 156.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.131 125.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.140 63.3
Si (mp-149) <1 1 0> <0 0 1> 0.140 125.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.141 313.5
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.145 55.6
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.153 63.3
Cu (mp-30) <1 0 0> <0 1 0> 0.153 130.7
Al (mp-134) <1 0 0> <0 1 0> 0.160 130.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.161 253.2
TiO2 (mp-390) <1 1 1> <0 1 0> 0.163 217.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.172 156.7
Mg (mp-153) <1 1 0> <0 1 0> 0.172 87.1
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.173 70.6
CdS (mp-672) <1 0 1> <1 0 0> 0.174 229.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.181 183.7
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.184 63.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.188 45.9
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.189 130.7
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.198 87.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.209 183.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.219 45.9
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.228 43.6
AlN (mp-661) <0 0 1> <0 1 0> 0.228 217.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
328 117 117 0 0 0
117 212 108 0 0 0
117 108 284 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
4 -1.7 -1 0 0 0
-1.7 6.6 -1.8 0 0 0
-1 -1.8 4.6 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 10.3
Shear Modulus GV
83 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgMnO3 (mvc-15853) 0.0824 0.076 3
SmInO3 (mp-752437) 0.0692 0.031 3
TbScO3 (mp-31119) 0.0399 0.018 3
HoScO3 (mp-31121) 0.0403 0.037 3
LuFeO3 (mp-24961) 0.1059 0.022 3
Mg2NiIrO6 (mvc-5800) 0.2461 0.000 4
Mg2CoIrO6 (mvc-5791) 0.2176 0.062 4
Mg2CuIrO6 (mvc-5715) 0.2518 0.025 4
CaHo(WO3)2 (mvc-10339) 0.2321 0.120 4
CaPr(SnO3)2 (mvc-9344) 0.2297 0.131 4
Fe2O3 (mp-777192) 0.5579 0.143 2
Al2O3 (mp-642363) 0.4709 0.279 2
Mn2O3 (mp-565203) 0.5909 0.000 2
Ga2O3 (mp-13134) 0.5875 0.285 2
Fe2O3 (mp-1078361) 0.5731 0.206 2
CaLaFeBiO6 (mvc-8967) 0.3851 0.044 5
LaMgFeSnO6 (mvc-9082) 0.3626 0.123 5
LaMgCrMoO6 (mvc-9867) 0.3652 0.092 5
LaMgCrSbO6 (mvc-9859) 0.3871 0.213 5
LaMgCrSnO6 (mvc-9925) 0.3837 0.138 5
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: O Sc_sv Dy_3
Final Energy/Atom
-8.7075 eV
Corrected Energy
-182.5774 eV
-182.5774 eV = -174.1500 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99545
Submitted by
User remarks:
  • Dysprosium scandate(III)

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)