material

LaScO3

ID:

mp-31116

DOI:

10.17188/1205439


Tags: Lanthanum scandate(III) Lanthanum scandium trioxide

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
-3.960 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
5.67 g/cm3

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

Decomposes To
Stable
Band Gap
3.897 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

Topological data for ICSD ID 99538 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.009 66.5
SiC (mp-7631) <0 0 1> <0 1 0> 0.032 232.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.033 232.5
Ni (mp-23) <1 1 0> <0 1 0> 0.037 139.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.042 186.0
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.044 46.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.049 186.0
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.061 232.5
GaAs (mp-2534) <1 1 0> <0 1 0> 0.064 46.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.070 366.2
Mg (mp-153) <0 0 1> <0 1 1> 0.075 114.4
Al (mp-134) <1 1 0> <0 1 0> 0.075 46.5
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.077 186.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.077 114.4
WS2 (mp-224) <0 0 1> <0 1 1> 0.077 114.4
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.081 279.0
C (mp-48) <0 0 1> <0 1 0> 0.084 186.0
BN (mp-984) <0 0 1> <0 1 1> 0.086 114.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.089 266.3
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.090 266.1
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.096 223.2
Ni (mp-23) <1 1 1> <0 1 1> 0.097 171.6
Si (mp-149) <1 0 0> <1 1 0> 0.098 266.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.102 142.7
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.102 57.2
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.103 57.2
GaSe (mp-1943) <0 0 1> <0 1 1> 0.104 114.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.105 93.0
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.117 297.6
Ge (mp-32) <1 1 1> <0 1 0> 0.119 232.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.120 166.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.120 223.2
Ge (mp-32) <1 1 0> <0 1 0> 0.121 46.5
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.121 139.5
MgO (mp-1265) <1 1 0> <0 1 0> 0.124 279.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.131 46.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.140 139.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.143 133.1
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.147 171.6
Cu (mp-30) <1 1 1> <0 0 1> 0.150 366.2
LiF (mp-1138) <1 1 1> <0 1 1> 0.159 57.2
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.160 57.2
Ge (mp-32) <1 0 0> <0 0 1> 0.161 33.3
C (mp-66) <1 1 0> <1 0 0> 0.166 142.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.169 33.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.172 142.7
Al (mp-134) <1 1 1> <0 1 1> 0.175 57.2
MgAl2O4 (mp-3536) <1 1 1> <0 1 1> 0.176 114.4
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.182 297.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.183 33.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
244 99 112 0 0 0
99 240 106 0 0 0
112 106 272 0 0 0
0 0 0 81 0 0
0 0 0 0 76 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.5 -1.7 0 0 0
-1.5 5.5 -1.5 0 0 0
-1.7 -1.5 4.9 0 0 0
0 0 0 12.3 0 0
0 0 0 0 13.2 0
0 0 0 0 0 11
Shear Modulus GV
79 GPa
Bulk Modulus KV
154 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.02 0.00 0.00
0.00 4.90 0.00
0.00 0.00 5.11
Dielectric Tensor εij (total)
32.00 0.00 0.00
0.00 35.84 0.00
0.00 0.00 35.35
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.01
Polycrystalline dielectric constant εpoly
(total)
34.40
Refractive Index n
2.24
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrPbO3 (mp-20489) 0.1140 0.000 3
CaHfO3 (mp-754853) 0.1038 0.000 3
AlTlO3 (mp-768539) 0.1202 0.075 3
SrCeO3 (mp-22428) 0.1175 0.008 3
PrScO3 (mp-559756) 0.1213 0.000 3
Ca2SnIrO6 (mvc-5666) 0.1479 0.067 4
Ca2TiSbO6 (mvc-3961) 0.1640 0.092 4
Ca2NbInO6 (mp-560645) 0.1772 0.006 4
Ca2FeSbO6 (mvc-16544) 0.1625 0.000 4
Ca2FeSbO6 (mp-24970) 0.1627 0.000 4
FeSb3 (mp-971669) 0.6511 0.000 2
Pb3O4 (mp-636813) 0.6557 0.038 2
U2S3 (mp-672690) 0.6590 0.194 2
Al2O3 (mp-642363) 0.6361 0.280 2
CoSb3 (mp-1317) 0.6592 0.000 2
LiLaNdSbO6 (mp-776091) 0.1959 0.006 5
CaLaFeSnO6 (mvc-8991) 0.1924 0.025 5
CaLaCrMoO6 (mvc-9974) 0.2018 0.010 5
CaLaCrSnO6 (mvc-9999) 0.1859 0.036 5
CaLaMnRuO6 (mp-690556) 0.2049 0.080 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: La Sc_sv O
Final Energy/Atom
-8.7608 eV
Corrected Energy
-183.6442 eV
-183.6442 eV = -175.2167 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99538
  • 237284
Submitted by
User remarks:
  • Lanthanum 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)