material

YNi4B

ID:

mp-7559

DOI:

10.17188/1290263

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

Tags: Yttrium nickel boride (5/4/1)

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
-0.484 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
7.45 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <1 0 0> 0.013 173.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.022 85.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.023 85.8
Ni (mp-23) <1 1 1> <0 0 1> 0.026 21.4
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.041 119.9
Al (mp-134) <1 1 0> <1 0 0> 0.049 69.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.056 69.2
GaN (mp-804) <1 1 1> <0 0 1> 0.059 214.5
C (mp-48) <1 0 0> <0 0 1> 0.066 193.0
AlN (mp-661) <1 1 0> <1 0 1> 0.066 81.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.068 276.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.069 85.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.074 162.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.075 278.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.078 138.4
Ni (mp-23) <1 1 0> <1 0 0> 0.079 34.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.086 278.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.087 318.2
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.087 103.8
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.092 276.8
Al (mp-134) <1 1 1> <0 0 1> 0.100 85.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.112 239.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.116 190.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.118 278.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.123 311.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.124 162.8
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.126 162.8
Mg (mp-153) <1 1 1> <0 0 1> 0.133 214.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.142 138.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.149 203.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.151 276.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.154 103.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.159 278.8
C (mp-48) <1 1 0> <1 1 0> 0.161 299.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.177 85.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.183 278.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.186 278.8
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.189 203.5
GaAs (mp-2534) <1 1 0> <1 0 0> 0.193 138.4
C (mp-48) <0 0 1> <0 0 1> 0.196 21.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.198 278.8
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.209 162.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.214 21.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.226 311.4
GaN (mp-804) <1 0 0> <1 1 0> 0.228 119.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.231 242.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.232 242.2
InAs (mp-20305) <1 0 0> <1 1 1> 0.244 190.9
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.247 190.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.248 276.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 102 101 0 -0 -0
102 258 101 0 -0 0
101 101 282 0 0 -0
-0 -0 0 67 -0 -0
-0 0 0 -0 67 -0
-0 0 -0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.5 -1.2 0 0 0
-1.5 4.9 -1.2 0 0 0
-1.2 -1.2 4.4 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 12.8
Shear Modulus GV
75 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: B Ni_pv Y_sv
Final Energy/Atom
-6.5267 eV
Corrected Energy
-78.3198 eV
-78.3198 eV = -78.3198 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16515

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)