material

SmScO3

ID:

mp-31118

DOI:

10.17188/1205441

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Samarium 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
-3.940 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
6.23 g/cm3

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

Decomposes To
Stable
Band Gap
4.358 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

Electronic Structure

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]
Te2W (mp-22693) <0 1 1> <0 0 1> 0.011 290.8
GaN (mp-804) <0 0 1> <0 0 1> 0.019 161.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.019 46.7
NaCl (mp-22862) <1 1 1> <0 1 0> 0.020 223.4
ZnO (mp-2133) <1 1 1> <0 1 1> 0.025 220.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.037 258.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.039 46.7
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.042 64.7
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.042 275.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.051 129.2
SiC (mp-8062) <1 0 0> <1 1 0> 0.054 323.3
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.056 56.8
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.058 72.3
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.063 44.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.068 96.9
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.074 258.6
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.075 193.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.076 129.2
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.077 55.1
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.093 312.7
Cu (mp-30) <1 0 0> <1 1 0> 0.094 64.7
C (mp-66) <1 0 0> <1 1 0> 0.105 64.7
KCl (mp-23193) <1 0 0> <1 1 0> 0.106 323.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.113 32.3
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.121 96.9
CdS (mp-672) <1 0 0> <0 0 1> 0.122 290.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.125 134.0
BN (mp-984) <1 0 1> <0 0 1> 0.126 161.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.137 32.3
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.148 55.1
GaAs (mp-2534) <1 1 0> <1 0 0> 0.153 46.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.153 46.7
Ag (mp-124) <1 1 0> <0 0 1> 0.154 96.9
BN (mp-984) <0 0 1> <0 0 1> 0.157 193.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.159 187.0
Ge (mp-32) <1 1 0> <1 0 0> 0.159 46.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.164 46.7
CdS (mp-672) <1 1 1> <1 1 0> 0.166 258.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.167 187.0
BN (mp-984) <1 0 0> <1 1 0> 0.167 194.0
AlN (mp-661) <1 1 1> <1 1 1> 0.174 144.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.176 140.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.193 46.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.198 258.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.203 64.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.204 93.5
AlN (mp-661) <1 0 0> <1 1 1> 0.210 216.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.222 44.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.225 56.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.257 46.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
292 111 119 0 0 0
111 228 105 0 0 0
119 105 277 0 0 0
0 0 0 80 0 0
0 0 0 0 77 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -1.4 0 0 0
-1.6 5.9 -1.6 0 0 0
-1.4 -1.6 4.8 0 0 0
0 0 0 12.4 0 0
0 0 0 0 13 0
0 0 0 0 0 10.3
Shear Modulus GV
82 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdScO3 (mp-5690) 0.0912 0.012 3
EuScO3 (mp-22487) 0.0973 0.043 3
NaMnF3 (mp-560242) 0.0887 0.000 3
LaInO3 (mp-11623) 0.0627 0.006 3
NaMnF3 (mp-616258) 0.0982 0.000 3
Ca2SnIrO6 (mvc-5666) 0.1915 0.067 4
Ca2SnSbO6 (mvc-3972) 0.1647 0.076 4
HoMgMn2O6 (mvc-10195) 0.2019 0.080 4
HoMg(FeO3)2 (mvc-10202) 0.2035 0.054 4
CaPr(SnO3)2 (mvc-9344) 0.1154 0.131 4
Fe2O3 (mp-777192) 0.6259 0.143 2
Al2O3 (mp-642363) 0.5322 0.279 2
Cr3C2 (mp-570112) 0.6098 0.030 2
Ga2O3 (mp-13134) 0.6373 0.285 2
Fe2O3 (mp-1078361) 0.6262 0.206 2
LiLaNdSbO6 (mp-776091) 0.3038 0.006 5
LaMgFeSnO6 (mvc-9082) 0.2822 0.119 5
LaMgCrMoO6 (mvc-9867) 0.2930 0.088 5
LaMgCrSbO6 (mvc-9859) 0.2913 0.213 5
LaMgCrSnO6 (mvc-9925) 0.2866 0.137 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: Sm_3 Sc_sv O
Final Energy/Atom
-8.6857 eV
Corrected Energy
-182.1421 eV
-182.1421 eV = -173.7146 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99541
Submitted by
User remarks:
  • Samarium 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)