material

YNi5

ID:

mp-2152

DOI:

10.17188/1196967


Tags: Yttrium nickel (1/5) Nickel yttrium (5/1)

Material Details

Final Magnetic Moment
1.507 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
-0.322 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
7.81 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
P6/mmm [191]
Hall
-P 6 2
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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 61.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 267.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.001 267.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.010 267.7
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.010 274.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.018 300.3
InP (mp-20351) <1 1 1> <0 0 1> 0.018 61.8
Mg (mp-153) <0 0 1> <0 0 1> 0.019 61.8
LiF (mp-1138) <1 1 0> <1 0 1> 0.021 141.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.022 253.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.026 281.9
InP (mp-20351) <1 1 0> <1 1 0> 0.031 100.1
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.037 310.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.037 144.1
CdS (mp-672) <0 0 1> <0 0 1> 0.042 61.8
C (mp-66) <1 1 1> <0 0 1> 0.044 267.7
Ag (mp-124) <1 1 1> <0 0 1> 0.048 267.7
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.050 310.1
C (mp-66) <1 1 0> <1 1 0> 0.051 200.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.052 144.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.055 185.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.057 267.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.059 141.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.060 308.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.063 329.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.071 267.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.075 327.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.077 154.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.081 61.8
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.085 197.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.087 267.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.099 253.8
GaAs (mp-2534) <1 0 0> <1 0 1> 0.099 197.4
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.103 226.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.106 185.3
Cu (mp-30) <1 0 0> <1 0 1> 0.107 197.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.114 133.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.117 266.9
Au (mp-81) <1 1 1> <0 0 1> 0.129 267.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.140 310.1
Ge (mp-32) <1 0 0> <1 0 1> 0.146 197.4
CdTe (mp-406) <1 0 0> <1 0 1> 0.153 310.1
WS2 (mp-224) <1 0 1> <1 0 0> 0.155 231.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.158 61.8
AlN (mp-661) <0 0 1> <1 1 1> 0.160 117.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.162 327.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.165 134.8
GaN (mp-804) <0 0 1> <0 0 1> 0.169 61.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.174 308.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 107 88 0 0 0
107 236 88 0 0 0
88 88 295 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
5.6 -2.2 -1 0 0 0
-2.2 5.6 -1 0 0 0
-1 -1 4 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 15.5
Shear Modulus GV
73 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Y_sv
Final Energy/Atom
-6.2145 eV
Corrected Energy
-37.2867 eV
-37.2867 eV = -37.2867 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647075
  • 659941
  • 647084
  • 647089
  • 647093
  • 105462
  • 105463
  • 603868
  • 647101
  • 54422

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)