material

Yb

ID:

mp-162

DOI:

10.17188/1191629


Tags: Ytterbium Ytterbium - alpha

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
0.000 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
7.10 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
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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 51.4
C (mp-48) <0 0 1> <1 1 1> 0.000 205.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 267.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.002 168.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.002 205.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 154.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.003 252.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.004 126.0
C (mp-66) <1 1 1> <1 1 1> 0.004 154.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.007 237.6
Ge (mp-32) <1 0 0> <1 0 0> 0.007 267.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.009 29.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 154.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.010 154.3
Si (mp-149) <1 0 0> <1 0 0> 0.011 29.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.011 42.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.012 126.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.012 51.4
Si (mp-149) <1 1 0> <1 1 0> 0.013 42.0
Al (mp-134) <1 1 0> <1 1 0> 0.013 252.0
Si (mp-149) <1 1 1> <1 1 1> 0.014 51.4
Cu (mp-30) <1 0 0> <1 0 0> 0.017 118.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.019 89.1
Cu (mp-30) <1 1 0> <1 1 0> 0.021 168.0
TiO2 (mp-390) <1 1 1> <1 0 0> 0.021 326.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.022 237.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.022 267.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.024 148.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.025 148.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.025 84.0
Al (mp-134) <1 0 0> <1 0 0> 0.026 148.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.027 154.3
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.028 178.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.031 207.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.035 267.2
GaN (mp-804) <1 0 0> <1 0 0> 0.038 267.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.038 126.0
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.044 89.1
SiC (mp-8062) <1 1 1> <1 1 0> 0.046 168.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.046 126.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.046 126.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.047 148.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.055 207.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.062 326.6
Ni (mp-23) <1 1 0> <1 1 0> 0.063 336.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.065 118.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.069 148.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.069 237.6
GaN (mp-804) <0 0 1> <1 0 0> 0.070 89.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.070 148.5
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) 0.43, 0.03 0.43
(111) 0.45, 0.03 0.35
(332) 0.48, 0.03 0.01
(322) 0.48, 0.03 0.00
(221) 0.48, 0.03 0.18
(211) 0.50, 0.03 0.00
(310) 0.50, 0.03 0.00
(311) 0.50, 0.03 0.00
(331) 0.51, 0.03 0.00
(210) 0.51, 0.03 0.02
(110) 0.51, 0.03 0.01
(321) 0.51, 0.03 0.00
(320) 0.52, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.45, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 13 13 0 0 0
13 20 13 0 0 0
13 13 20 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
109.4 -43.9 -43.9 0 0 0
-43.9 109.4 -43.9 0 0 0
-43.9 -43.9 109.4 0 0 0
0 0 0 54.2 0 0
0 0 0 0 54.2 0
0 0 0 0 0 54.2
Shear Modulus GV
12 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
4.60
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Yb_2
Final Energy/Atom
-1.5286 eV
Corrected Energy
-1.5286 eV
-1.5286 eV = -1.5286 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43585
  • 653476
  • 653477
  • 102662
  • 604036
  • 52541

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)