material

TaRu

ID:

mp-1601

DOI:

10.17188/1191510


Tags: Ruthenium tantalum (1/1)

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
Unknown
Formation Energy / Atom
-0.330 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
14.56 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.012 122.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.012 263.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.013 263.5
GaN (mp-804) <1 1 0> <1 1 1> 0.013 87.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 1> 0.021 211.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.040 122.4
BN (mp-984) <1 1 0> <1 1 0> 0.043 133.4
GaAs (mp-2534) <1 1 0> <1 1 1> 0.043 140.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.045 94.1
C (mp-48) <1 0 1> <1 1 1> 0.046 140.5
Ge (mp-32) <1 1 0> <1 1 1> 0.053 140.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.058 192.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.063 140.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.063 192.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.081 62.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.081 199.2
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.082 262.0
GaN (mp-804) <1 1 1> <0 0 1> 0.095 122.4
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.105 103.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.105 235.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.111 122.4
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.117 155.0
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.118 140.5
Si (mp-149) <1 1 1> <1 0 1> 0.121 155.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.131 280.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.132 199.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.132 122.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.142 262.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.155 199.2
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.172 211.3
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.178 209.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.180 47.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.180 197.7
Mg (mp-153) <1 1 1> <0 0 1> 0.184 122.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.189 31.4
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.201 94.1
SiC (mp-7631) <1 1 1> <1 1 1> 0.207 245.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.210 311.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.210 157.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.215 94.3
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.215 262.0
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.221 192.7
GaTe (mp-542812) <0 1 0> <1 0 0> 0.228 188.7
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.236 199.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.247 169.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.257 122.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.262 133.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.264 84.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.273 122.4
LaF3 (mp-905) <1 0 1> <1 1 0> 0.279 281.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
383 185 196 0 0 0
185 383 196 0 0 0
196 196 352 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.1 -1.6 0 0 0
-1.1 3.9 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 15.8 0 0
0 0 0 0 15.8 0
0 0 0 0 0 15.5
Shear Modulus GV
74 GPa
Bulk Modulus KV
252 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
252 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ru_pv Ta_pv
Final Energy/Atom
-10.8902 eV
Corrected Energy
-21.7804 eV
-21.7804 eV = -21.7804 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105995
  • 650692
  • 650691

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)