material

Re3Ru

ID:

mp-974625

DOI:

10.17188/1314595


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
-0.058 eV

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

Energy Above Hull / Atom
0.009 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
18.53 g/cm3

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

Decomposes To
Re3Ru
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.005 80.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 106.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.007 186.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 240.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.016 106.8
CdS (mp-672) <0 0 1> <0 0 1> 0.036 106.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.044 196.6
GaN (mp-804) <1 1 0> <1 0 1> 0.056 145.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.058 251.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.073 172.1
BN (mp-984) <0 0 1> <1 0 1> 0.074 181.5
GaN (mp-804) <0 0 1> <0 0 1> 0.081 26.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.111 221.2
Mg (mp-153) <1 1 0> <1 0 1> 0.115 145.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.136 53.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.157 106.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.171 26.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.173 26.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.176 122.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.178 106.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.186 122.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.189 172.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.195 172.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.203 172.1
GaN (mp-804) <1 1 1> <1 0 0> 0.246 122.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.282 172.1
TiO2 (mp-390) <1 0 1> <1 1 1> 0.320 201.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.337 122.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.348 53.4
InP (mp-20351) <1 1 1> <0 0 1> 0.356 186.9
Mg (mp-153) <0 0 1> <0 0 1> 0.364 26.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.383 196.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.395 80.1
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.397 326.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.436 294.9
C (mp-48) <0 0 1> <0 0 1> 0.455 186.9
Mg (mp-153) <1 1 1> <1 0 0> 0.469 122.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.484 319.5
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.489 127.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.489 221.2
Cu (mp-30) <1 1 1> <1 0 0> 0.493 245.8
C (mp-48) <1 0 1> <1 1 0> 0.504 255.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.519 254.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.527 196.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.545 172.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.545 221.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.573 186.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.595 53.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.605 270.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.606 98.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
589 246 203 0 -0 0
246 589 203 0 -0 0
203 203 683 0 -0 0
0 0 0 185 0 -0
-0 -0 -0 0 185 0
0 0 0 -0 0 172
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.8 -0.4 0 0 0
-0.8 2.2 -0.4 0 0 0
-0.4 -0.4 1.7 0 0 0
0 0 0 5.4 0 0
0 0 0 0 5.4 0
0 0 0 0 0 5.8
Shear Modulus GV
189 GPa
Bulk Modulus KV
351 GPa
Shear Modulus GR
187 GPa
Bulk Modulus KR
351 GPa
Shear Modulus GVRH
188 GPa
Bulk Modulus KVRH
351 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Re_pv Ru_pv
Final Energy/Atom
-11.7076 eV
Corrected Energy
-93.6608 eV
-93.6608 eV = -93.6608 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)