material

ScTaO4
ID:

mp-558781
DOI:

10.17188/1270495

Tags: Scandium tantalate

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
-3.663 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
6.70 g/cm3

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

Decomposes To
Stable
Band Gap
4.028 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 109192 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.002 164.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.004 88.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.005 55.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.007 55.7
InP (mp-20351) <1 1 0> <0 0 1> 0.008 250.8
GaAs (mp-2534) <1 0 0> <1 0 1> 0.009 164.8
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.011 348.9
LiF (mp-1138) <1 1 1> <1 0 1> 0.015 288.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.020 139.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.025 348.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.031 111.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.032 241.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.034 241.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.036 139.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.043 139.4
Ge (mp-32) <1 0 0> <1 0 1> 0.045 164.8
C (mp-66) <1 0 0> <1 0 1> 0.046 206.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.054 96.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.056 149.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.056 149.9
PbSe (mp-2201) <1 1 0> <0 1 0> 0.062 274.8
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.064 337.3
Cu (mp-30) <1 1 0> <1 0 0> 0.069 148.2
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.072 174.9
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.077 139.4
Mg (mp-153) <0 0 1> <0 1 0> 0.077 149.9
GaSb (mp-1156) <1 1 0> <0 1 0> 0.079 274.8
KCl (mp-23193) <1 0 0> <1 1 1> 0.080 289.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.090 55.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.092 118.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.099 274.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.102 148.2
Ge (mp-32) <1 1 0> <0 0 1> 0.103 139.4
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.103 324.8
SiC (mp-11714) <1 1 0> <0 1 0> 0.107 324.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.113 266.7
C (mp-48) <1 1 0> <1 0 0> 0.118 266.7
GaTe (mp-542812) <1 0 0> <0 1 0> 0.122 224.9
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.122 310.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.129 139.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.134 237.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.147 139.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.150 250.8
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.150 206.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.157 274.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.159 250.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.161 118.6
ZnO (mp-2133) <1 0 1> <1 1 1> 0.162 241.0
KP(HO2)2 (mp-23959) <1 1 1> <1 1 0> 0.167 155.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.168 266.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
301 104 146 0 -20 0
104 249 144 0 16 0
146 144 266 0 -4 0
0 0 0 69 0 16
-20 16 -4 0 94 0
0 0 0 16 0 71
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.8 -2.1 0 1.1 0
-0.8 6.1 -2.9 0 -1.4 0
-2.1 -2.9 6.5 0 0.3 0
0 0 0 15.2 0 -3.4
1.1 -1.4 0.3 0 11.1 0
0 0 0 -3.4 0 14.9
Shear Modulus GV
75 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.32

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.28 0.00 -0.11
0.00 4.84 0.00
-0.11 0.00 5.14
Dielectric Tensor εij (total)
28.66 0.00 -3.20
0.00 21.18 0.00
-3.20 0.00 25.28
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.09
Polycrystalline dielectric constant εpoly
(total)
25.04
Refractive Index n
2.26
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbInO4 (mp-9595) 0.1493 0.000 3
TaInO4 (mp-8979) 0.1155 0.000 3
ScNbO4 (mp-553961) 0.1478 0.000 3
MnWO4 (mp-19407) 0.1846 0.000 3
ZnWO4 (mp-18918) 0.1497 0.000 3
LiV3O5F3 (mp-764776) 0.3301 0.047 4
InCu(MoO4)2 (mp-618075) 0.3126 0.037 4
YV(WO4)2 (mvc-706) 0.3255 0.021 4
YMo(WO4)2 (mvc-742) 0.3353 0.055 4
YCr(WO4)2 (mvc-807) 0.3225 0.059 4
MgH2 (mp-23711) 0.2962 0.001 2
PbO2 (mp-20633) 0.3197 0.006 2
MnF2 (mp-556585) 0.3404 0.009 2
SnO2 (mp-12978) 0.3420 0.018 2
TiO2 (mp-1439) 0.3065 0.032 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ta_pv O
Final Energy/Atom
-9.5256 eV
Corrected Energy
-119.9254 eV
-119.9254 eV = -114.3071 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 109192
  • 236604
Submitted by
User remarks:
  • Scandium tantalate

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)