material

YCo3B2

ID:

mp-5019

DOI:

10.17188/1208573


Tags: Cobalt yttrium boride (3/1/2) Yttrium cobalt boride (1/3/2)

Material Details

Final Magnetic Moment
0.022 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
-0.480 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
7.27 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 260.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.7
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.005 262.4
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.021 341.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.027 288.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.029 281.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.030 227.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.035 90.9
MgO (mp-1265) <1 1 1> <1 1 0> 0.035 157.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.041 21.7
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.043 262.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.043 151.5
AlN (mp-661) <1 0 0> <0 0 1> 0.059 173.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.060 157.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.064 65.0
BN (mp-984) <0 0 1> <0 0 1> 0.068 21.7
Ni (mp-23) <1 1 0> <1 1 0> 0.070 52.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.079 195.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.085 242.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.087 195.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.096 212.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.099 257.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.106 227.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.106 195.0
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.124 151.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.126 86.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.161 151.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.163 195.0
AlN (mp-661) <1 1 1> <1 1 1> 0.164 170.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.164 257.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.168 151.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.170 317.2
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.173 272.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.174 236.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.175 136.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.176 281.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.178 257.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.181 209.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.184 196.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.188 272.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.191 78.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.191 227.2
C (mp-48) <0 0 1> <1 0 0> 0.193 106.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.195 257.5
BN (mp-984) <1 0 1> <1 0 1> 0.197 79.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.202 108.3
AlN (mp-661) <1 0 1> <1 0 0> 0.205 106.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.208 166.6
Ni (mp-23) <1 1 1> <0 0 1> 0.212 21.7
GaN (mp-804) <1 1 1> <0 0 1> 0.221 216.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
375 95 144 0 0 0
95 375 144 0 0 0
144 144 318 0 0 0
0 0 0 127 0 0
0 0 0 0 127 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.3 -1.3 0 0 0
-0.3 3.3 -1.3 0 0 0
-1.3 -1.3 4.3 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.1
Shear Modulus GV
125 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
123 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: B Co Y_sv
Final Energy/Atom
-7.3391 eV
Corrected Energy
-44.0348 eV
-44.0348 eV = -44.0348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 87169
  • 656889
  • 659053
  • 23655

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)