material

Re

ID:

mp-8642

DOI:

10.17188/1310000


Tags: Rhenium

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
0.058 eV

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

Energy Above Hull / Atom
0.058 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
20.46 g/cm3

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

Decomposes To
Re
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 80.0
Ag (mp-124) <1 0 0> <1 0 0> 0.003 138.6
Ag (mp-124) <1 1 0> <1 1 0> 0.003 196.1
Ni (mp-23) <1 0 0> <1 0 0> 0.004 61.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 77.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.010 106.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.011 61.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.011 87.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.011 106.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.014 186.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.030 77.0
Au (mp-81) <1 0 0> <1 0 0> 0.031 138.6
Au (mp-81) <1 1 0> <1 1 0> 0.032 196.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.035 77.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.039 174.3
CdS (mp-672) <0 0 1> <1 1 1> 0.053 106.7
GaN (mp-804) <1 1 0> <1 1 0> 0.055 87.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.073 30.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.089 77.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.089 77.0
C (mp-48) <1 0 0> <1 1 0> 0.092 174.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.101 138.6
Mg (mp-153) <1 1 0> <1 1 0> 0.101 87.1
GaN (mp-804) <0 0 1> <1 1 1> 0.108 26.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.120 77.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.121 61.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.156 26.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.158 26.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.173 53.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.191 277.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.197 106.7
GaN (mp-804) <1 0 0> <1 1 0> 0.220 152.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.221 106.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.222 61.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.225 43.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.272 231.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.302 30.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.315 43.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.333 43.6
InP (mp-20351) <1 1 1> <1 1 1> 0.341 186.8
Mg (mp-153) <1 1 1> <1 1 1> 0.348 213.5
Mg (mp-153) <0 0 1> <1 1 1> 0.349 26.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.356 138.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.360 217.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.372 152.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.378 283.2
Mg (mp-153) <1 0 0> <1 1 0> 0.381 152.5
C (mp-66) <1 1 0> <1 1 0> 0.384 196.1
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.409 53.4
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.409 239.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
560 265 265 0 0 0
265 560 265 0 0 0
265 265 560 0 0 0
0 0 0 218 0 0
0 0 0 0 218 0
0 0 0 0 0 218
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.8 -0.8 0 0 0
-0.8 2.6 -0.8 0 0 0
-0.8 -0.8 2.6 0 0 0
0 0 0 4.6 0 0
0 0 0 0 4.6 0
0 0 0 0 0 4.6
Shear Modulus GV
190 GPa
Bulk Modulus KV
363 GPa
Shear Modulus GR
183 GPa
Bulk Modulus KR
363 GPa
Shear Modulus GVRH
186 GPa
Bulk Modulus KVRH
363 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Re_pv
Final Energy/Atom
-12.3853 eV
Corrected Energy
-12.3853 eV
-12.3853 eV = -12.3853 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41522

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)