material

TbScO3

ID:

mp-31119

DOI:

10.17188/1205442


Tags: Terbium 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
-3.975 eV

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

Energy Above Hull / Atom
0.018 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
6.63 g/cm3

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

Decomposes To
Sc2O3 + Tb2O3
Band Gap
4.436 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 99544 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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]
LiF (mp-1138) <1 1 1> <1 0 0> 0.006 230.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.007 283.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.014 46.1
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.017 63.6
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.018 55.9
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.019 71.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.020 43.8
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.024 54.0
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.032 31.5
C (mp-66) <1 0 0> <1 1 0> 0.033 63.6
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.036 317.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.040 46.1
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.043 218.9
CdS (mp-672) <0 0 1> <0 1 0> 0.044 306.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.044 126.2
Si (mp-149) <1 1 0> <0 0 1> 0.048 126.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.060 55.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.060 63.6
Mg (mp-153) <0 0 1> <0 0 1> 0.064 157.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.067 306.5
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.068 63.6
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.077 71.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.089 157.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.090 157.7
TiO2 (mp-390) <1 0 0> <1 0 1> 0.092 111.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.098 46.1
Al (mp-134) <1 1 0> <1 0 0> 0.102 46.1
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.111 43.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.114 157.7
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.117 54.0
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.120 215.9
WS2 (mp-224) <1 0 1> <1 0 1> 0.121 279.3
GaN (mp-804) <1 1 1> <0 1 1> 0.121 215.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.123 46.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.123 94.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.127 31.5
Ni (mp-23) <1 1 0> <0 0 1> 0.135 189.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.137 315.4
BN (mp-984) <0 0 1> <0 0 1> 0.153 189.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.155 46.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.158 184.4
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.165 46.1
Mg (mp-153) <1 1 0> <0 1 0> 0.170 87.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.176 184.4
TePb (mp-19717) <1 1 0> <1 0 0> 0.181 184.4
CdS (mp-672) <1 0 0> <0 0 1> 0.182 283.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.187 184.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.191 94.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.192 94.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.209 46.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
320 116 119 0 0 0
116 216 107 0 0 0
119 107 283 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.7 -1.1 0 0 0
-1.7 6.4 -1.7 0 0 0
-1.1 -1.7 4.6 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.9 0
0 0 0 0 0 10.2
Shear Modulus GV
83 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.16
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
GdScO3 (mp-5690) 0.0793 0.013 3
DyScO3 (mp-31120) 0.0399 0.026 3
HoScO3 (mp-31121) 0.0745 0.037 3
LuFeO3 (mp-24961) 0.0922 0.022 3
Mg2CoIrO6 (mvc-5791) 0.2344 0.062 4
Mg2VIrO6 (mvc-5771) 0.2605 0.135 4
CaHo(WO3)2 (mvc-10339) 0.2248 0.137 4
CaHo(MoO3)2 (mvc-10340) 0.2512 0.000 4
CaPr(SnO3)2 (mvc-9344) 0.2042 0.131 4
Fe2O3 (mp-777192) 0.5675 0.143 2
Al2O3 (mp-642363) 0.4774 0.279 2
Te2Ir (mp-1551) 0.5989 0.000 2
Ga2O3 (mp-13134) 0.5924 0.285 2
Fe2O3 (mp-1078361) 0.5788 0.206 2
CaLaFeBiO6 (mvc-8967) 0.3664 0.044 5
LaMgFeSnO6 (mvc-9082) 0.3462 0.123 5
LaMgCrMoO6 (mvc-9867) 0.3505 0.093 5
LaMgCrSbO6 (mvc-9859) 0.3687 0.213 5
LaMgCrSnO6 (mvc-9925) 0.3653 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 Tb_3
Final Energy/Atom
-8.7075 eV
Corrected Energy
-182.5772 eV
-182.5772 eV = -174.1497 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99544
Submitted by
User remarks:
  • Terbium 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)