material

GdTaO4

ID:

mp-4875

DOI:

10.17188/1208457


Tags: Gadolinium tantalate - M(I) Gadolinium tetraoxotantalate Gadolinium tantalate

Material Details

Final Magnetic Moment
14.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.710 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
8.58 g/cm3

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

Decomposes To
Stable
Band Gap
3.290 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.001 145.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.002 120.5
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.015 44.2
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.018 282.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.021 116.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.023 150.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.028 210.8
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.033 78.6
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.039 195.3
SiO2 (mp-6930) <0 0 1> <1 0 -1> 0.040 196.6
GaN (mp-804) <1 1 0> <0 0 1> 0.040 29.1
Mg (mp-153) <1 0 1> <1 1 1> 0.046 209.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.054 150.6
MgO (mp-1265) <1 1 0> <0 0 1> 0.056 232.5
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.057 282.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.064 150.6
Mg (mp-153) <1 0 0> <0 0 1> 0.068 116.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.070 278.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.077 145.3
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.080 118.0
WS2 (mp-224) <1 0 0> <1 0 -1> 0.081 314.6
C (mp-66) <1 0 0> <0 1 0> 0.097 139.5
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.101 221.2
WS2 (mp-224) <1 1 0> <1 0 -1> 0.102 78.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.102 278.9
AlN (mp-661) <0 0 1> <1 0 0> 0.104 150.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.105 145.3
Mg (mp-153) <1 1 0> <0 0 1> 0.107 29.1
CsI (mp-614603) <1 1 0> <1 0 1> 0.113 88.5
ZrO2 (mp-2858) <1 0 -1> <1 1 -1> 0.116 144.6
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.127 44.2
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.130 157.3
GaN (mp-804) <1 0 0> <0 0 1> 0.131 116.3
CdWO4 (mp-19387) <1 1 1> <1 0 -1> 0.132 157.3
TiO2 (mp-390) <1 1 1> <0 1 1> 0.134 161.1
MgO (mp-1265) <1 1 1> <0 1 0> 0.137 278.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.143 203.5
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.143 196.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.145 145.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.145 195.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.146 210.8
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.165 161.1
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.172 203.5
C (mp-48) <0 0 1> <0 1 0> 0.175 195.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.176 240.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.177 328.4
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.181 44.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.185 132.7
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.190 157.3
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.192 44.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 86 116 0 -11 0
86 169 88 0 16 0
116 88 277 0 -15 0
0 0 0 62 0 8
-11 16 -15 0 67 0
0 0 0 8 0 58
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.7 -1.3 0 0.9 0
-1.7 8.1 -2 0 -2.6 0
-1.3 -2 4.9 0 1.3 0
0 0 0 16.4 0 -2.3
0.9 -2.6 1.3 0 16 0
0 0 0 -2.3 0 17.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
134 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: O Gd Ta_pv
Final Energy/Atom
-10.8574 eV
Corrected Energy
-135.9070 eV
-135.9070 eV = -130.2887 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20264
  • 415433
  • 155659

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)