material

Y

ID:

mp-112

DOI:

10.17188/1187627

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Yttrium - alpha Yttrium High pressure experimental phase Yttrium tetravanadate - alpha, Y part Yttrium tetravanadate - beta, Y part

Material Details

Final Magnetic Moment
0.359 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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
Weighted surface energy γ
1.00 J/m2 (0.06 eV/Å2)
Weighted work function Φ
2.99 eV
Shape factor η
5.03
Surface energy anisotropy αγ
0.035
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(1010) 0.96, 0.06 3.23 0.18
(1011) 0.98, 0.06 2.88 0.44
(0001) 1.00, 0.06 3.15 0.11
(1120) 1.02, 0.06 2.83 0.08
(2130) 1.02, 0.06 2.76 0.02
(2131) 1.06, 0.07 2.59 0.01
(1012) 1.07, 0.07 3.06 0.13
(2241) 1.08, 0.07 2.57 0.00
(2112) 1.08, 0.07 2.90 0.03
(2132) 1.09, 0.07 2.83 0.00
(1121) 1.11, 0.07 2.75 0.00
(2021) 1.16, 0.07 2.61 0.00

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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -6.465 32.906 2.243 2.264
pack_evans_james -6.465 32.907 0.249 2.091
vinet -6.465 32.900 2.260 3.165
tait -6.465 32.893 0.252 4.169
birch_euler -6.465 32.899 0.283 -0.871
pourier_tarantola -6.465 32.900 0.042 1.107
birch_lagrange -6.468 32.905 0.150 4.964
murnaghan -6.464 32.922 0.245 2.031
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6AlGa (mp-1023270) 0.0955 0.056 3
LiMg14Zr (mp-1027929) 0.0930 0.030 3
HfMg14Zr (mp-1027867) 0.0727 0.092 3
CeYMg6 (mp-1022962) 0.0969 0.114 3
LiMg6Si (mp-1021283) 0.0853 0.101 3
Cr8Ni50Mo15W2 (mp-767372) 0.2998 0.030 4
CrFeCoNi (mp-1012640) 0.1236 0.060 4
CrFeCoNi (mp-1096923) 0.3829 0.132 4
SmTm3 (mp-979026) 0.0517 0.010 2
LiMg2 (mp-1094605) 0.0526 0.023 2
Ho3Lu (mp-973689) 0.0565 0.001 2
YbHg3 (mp-865171) 0.0509 0.000 2
Dy (mp-88) 0.0688 0.003 1
Y (mp-112) 0.0688 0.000 1
Tb (mp-18) 0.0659 0.011 1
Sc (mp-67) 0.0691 0.000 1
Lu (mp-145) 0.0660 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv
Final Energy/Atom
-6.4617 eV
Corrected Energy
-25.8469 eV
-25.8469 eV = -25.8469 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653450
  • 281367
  • 95176
  • 187638
  • 660002
  • 426986
  • 43588
  • 281365
  • 52539
  • 43719
Submitted by
User remarks:
  • Yttrium

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)