material

ReB2

ID:

mp-1773

DOI:

10.17188/1192660


Tags: Rhenium diboride Rhenium boride (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
Unknown
Formation Energy / Atom
-0.430 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
12.48 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]
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 22.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 140.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.4
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 228.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.3
C (mp-66) <1 1 1> <0 0 1> 0.001 22.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 66.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.009 51.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.009 228.4
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.009 270.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.009 184.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.016 51.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.017 287.4
Si (mp-149) <1 1 1> <0 0 1> 0.021 51.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.048 184.2
Ge (mp-32) <1 1 1> <0 0 1> 0.060 228.4
BN (mp-984) <1 0 1> <0 0 1> 0.067 81.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.075 66.3
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.096 218.9
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.099 161.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.116 66.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.117 199.0
BN (mp-984) <0 0 1> <0 0 1> 0.134 22.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.136 257.9
BN (mp-984) <1 1 1> <0 0 1> 0.141 235.8
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.142 272.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.151 154.7
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.165 193.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.176 254.0
C (mp-66) <1 0 0> <1 1 1> 0.177 38.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.182 66.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.187 95.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.187 287.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.187 22.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.199 184.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.207 95.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.232 117.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.242 162.1
CdS (mp-672) <0 0 1> <0 0 1> 0.253 140.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.283 151.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.283 87.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.287 117.9
Ge (mp-32) <1 1 0> <0 0 1> 0.302 235.8
LiF (mp-1138) <1 0 0> <1 0 1> 0.332 115.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.336 154.7
Ag (mp-124) <1 1 1> <0 0 1> 0.336 29.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.338 95.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.346 184.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
634 156 124 0 0 0
156 634 124 0 0 0
124 124 1014 0 0 0
0 0 0 255 0 0
0 0 0 0 255 0
0 0 0 0 0 239
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.4 -0.2 0 0 0
-0.4 1.7 -0.2 0 0 0
-0.2 -0.2 1 0 0 0
0 0 0 3.9 0 0
0 0 0 0 3.9 0
0 0 0 0 0 4.2
Shear Modulus GV
275 GPa
Bulk Modulus KV
343 GPa
Shear Modulus GR
265 GPa
Bulk Modulus KR
332 GPa
Shear Modulus GVRH
270 GPa
Bulk Modulus KVRH
337 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: B Re_pv
Final Energy/Atom
-9.0300 eV
Corrected Energy
-54.1799 eV
-54.1799 eV = -54.1799 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615239
  • 165834
  • 23871
  • 421522
  • 162271

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)