material

YRu2

ID:

mp-568186

DOI:

10.17188/1272553


Tags: Yttrium ruthenium (1/2)

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
Non-magnetic
Formation Energy / Atom
-0.317 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
8.94 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.008 168.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 289.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.032 331.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.050 142.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.061 168.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.062 168.8
ZnO (mp-2133) <1 1 0> <1 0 1> 0.076 212.5
GaN (mp-804) <0 0 1> <0 0 1> 0.079 168.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.082 265.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.089 236.6
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.092 245.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.102 265.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.102 142.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.106 284.0
KCl (mp-23193) <1 0 0> <1 1 0> 0.110 82.0
Al (mp-134) <1 0 0> <1 1 0> 0.129 82.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.142 289.3
Mg (mp-153) <0 0 1> <0 0 1> 0.152 168.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.182 82.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.188 94.7
GaN (mp-804) <1 1 0> <0 0 1> 0.199 144.7
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.216 212.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.251 168.8
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.257 361.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.259 284.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.265 313.5
Au (mp-81) <1 1 1> <1 0 1> 0.272 212.5
C (mp-66) <1 0 0> <1 0 0> 0.279 189.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.282 163.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.285 192.9
C (mp-66) <1 1 1> <1 0 0> 0.289 284.0
CdS (mp-672) <1 0 1> <0 0 1> 0.304 361.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.308 72.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.316 313.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.320 82.0
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.327 212.5
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.329 212.5
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.336 85.4
BN (mp-984) <0 0 1> <0 0 1> 0.336 72.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.340 284.0
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.344 256.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.351 168.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.359 217.0
Ag (mp-124) <1 1 1> <1 0 1> 0.362 212.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.367 284.0
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.383 159.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.389 236.6
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.395 163.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.401 361.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.406 284.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 157 124 0 0 -0
157 231 124 0 0 0
124 124 231 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
-0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
8.7 -4.8 -2.1 0 0 0
-4.8 8.7 -2.1 0 0 0
-2.1 -2.1 6.6 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 26.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Y_sv Ru_pv
Final Energy/Atom
-8.6509 eV
Corrected Energy
-103.8107 eV
-103.8107 eV = -103.8107 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150516

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)