material

Y

ID:

mp-112

DOI:

10.17188/1187627


Tags: Yttrium - alpha Yttrium

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
4.49 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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.004 220.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.006 71.8
BN (mp-984) <0 0 1> <0 0 1> 0.011 104.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 150.7
BN (mp-984) <1 0 1> <0 0 1> 0.015 220.3
Mg (mp-153) <1 0 1> <0 0 1> 0.017 150.7
InP (mp-20351) <1 1 1> <0 0 1> 0.020 185.5
AlN (mp-661) <1 0 1> <1 0 0> 0.031 124.4
CdS (mp-672) <1 1 0> <1 0 0> 0.037 248.8
CdS (mp-672) <0 0 1> <0 0 1> 0.040 46.4
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.045 71.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.047 185.5
Mg (mp-153) <0 0 1> <0 0 1> 0.047 34.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.051 185.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.051 150.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.052 179.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.053 278.3
C (mp-48) <1 0 0> <1 0 0> 0.053 269.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.054 165.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.055 179.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.060 173.9
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.060 107.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.064 228.0
Al (mp-134) <1 0 0> <1 0 0> 0.066 228.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.066 228.0
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.068 173.9
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.074 264.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.084 62.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.085 46.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.089 104.4
TiO2 (mp-390) <0 0 1> <1 0 1> 0.095 190.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.095 150.7
C (mp-48) <1 1 1> <1 1 1> 0.099 301.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.101 34.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.102 34.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.103 92.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.105 46.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.112 81.2
Cu (mp-30) <1 1 0> <0 0 1> 0.113 92.8
Cu (mp-30) <1 0 0> <0 0 1> 0.116 92.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.118 207.3
WS2 (mp-224) <1 1 1> <1 0 0> 0.133 311.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.133 46.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.135 255.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.138 220.3
AlN (mp-661) <1 0 0> <0 0 1> 0.151 127.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.152 220.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.153 228.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.156 173.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.162 173.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1010) 0.96, 0.06 0.18
(1011) 0.98, 0.06 0.44
(0001) 1.00, 0.06 0.11
(1120) 1.02, 0.06 0.08
(2130) 1.02, 0.06 0.02
(2131) 1.06, 0.07 0.01
(1012) 1.07, 0.07 0.13
(2241) 1.08, 0.07 0.00
(2112) 1.08, 0.07 0.03
(2132) 1.09, 0.07 0.00
(1121) 1.11, 0.07 0.00
(2021) 1.16, 0.07 0.00

Average (area-fraction-weighted) surface energy:
     γ = 1.00, 0.06

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 26 21 0 0 0
26 77 21 0 0 0
21 21 81 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
15.2 -4.3 -2.9 0 0 0
-4.3 15.2 -2.9 0 0 0
-2.9 -2.9 13.9 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 38.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Y_sv
Final Energy/Atom
-6.4682 eV
Corrected Energy
-12.9365 eV
-12.9365 eV = -12.9365 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 660002
  • 43588
  • 43719
  • 95176
  • 653450
  • 52539

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)