material

YCo4B

ID:

mp-10463

DOI:

10.17188/1187138


Tags: High pressure experimental phase Yttrium cobalt boride (1/4/1)

Material Details

Final Magnetic Moment
0.002 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.292 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.009 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
7.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
YCo3B2 + Y2Co17 + YCo3
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 21.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 283.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 283.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.004 21.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 196.3
AlN (mp-661) <0 0 1> <0 0 1> 0.010 261.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.012 283.6
AlN (mp-661) <1 1 0> <1 0 1> 0.021 81.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.022 261.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.024 283.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.032 196.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.034 261.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.034 87.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.039 152.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.039 152.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.042 87.3
InAs (mp-20305) <1 0 0> <1 1 1> 0.044 189.6
BN (mp-984) <1 0 1> <1 0 0> 0.048 239.7
CdS (mp-672) <1 0 0> <1 0 0> 0.055 171.2
CdS (mp-672) <1 1 0> <1 1 0> 0.055 296.6
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.057 189.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.058 162.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.070 239.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.081 308.2
AlN (mp-661) <1 0 0> <1 0 0> 0.081 171.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.084 274.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.084 65.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.091 252.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.095 237.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.100 109.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.102 65.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.104 87.3
Al (mp-134) <1 0 0> <1 0 0> 0.107 308.2
GaN (mp-804) <0 0 1> <1 0 0> 0.118 171.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.119 21.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.130 283.6
LiF (mp-1138) <1 1 0> <1 0 1> 0.134 284.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.134 178.0
C (mp-66) <1 1 1> <0 0 1> 0.140 21.8
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.141 121.8
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.141 162.4
Ge (mp-32) <1 1 0> <1 0 1> 0.164 284.2
BN (mp-984) <1 0 0> <0 0 1> 0.169 152.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.170 349.1
CdS (mp-672) <0 0 1> <1 0 1> 0.172 121.8
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.174 162.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.180 203.0
GaN (mp-804) <1 0 1> <0 0 1> 0.190 283.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.197 152.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
227 118 127 -0 0 -0
118 227 127 0 -0 -0
127 127 289 0 0 -0
0 -0 0 57 -0 0
-0 0 0 -0 57 -0
-0 -0 -0 -0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.4 -1.9 0 0 0
-2.4 6.7 -1.9 0 0 0
-1.9 -1.9 5.1 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 18.3
Shear Modulus GV
59 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeCo4B (mp-21878) 0.1494 0.018 3
NdCo4B (mp-3689) 0.1278 0.020 3
PrCo4B (mp-11610) 0.1637 0.011 3
GdCo4B (mp-13268) 0.0446 0.011 3
LaCo4B (mp-1095566) 0.1683 0.020 3
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: B Co Y_sv
Final Energy/Atom
-7.2216 eV
Corrected Energy
-86.6590 eV
-86.6590 eV = -86.6590 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 613405
  • 602500
  • 51272
  • 613437
  • 613434
  • 613421
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium cobalt boride (1/4/1)

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)