material

YCo

ID:

mp-865373

DOI:

10.17188/1310675


Tags: Cobalt yttrium (1/1)

Material Details

Final Magnetic Moment
0.197 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
-0.194 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
5.42 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.0
C (mp-48) <1 0 0> <0 0 1> 0.004 211.7
Ge (mp-32) <1 1 1> <0 0 1> 0.007 172.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.008 172.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 52.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.010 211.7
Au (mp-81) <1 0 0> <0 0 1> 0.026 277.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.027 211.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.027 251.3
Ag (mp-124) <1 0 0> <0 0 1> 0.028 277.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 158.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.035 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.037 158.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.039 330.7
LaF3 (mp-905) <1 0 1> <0 0 1> 0.043 211.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.046 211.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.056 277.8
Ni (mp-23) <1 1 0> <1 0 1> 0.056 244.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.069 238.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.077 211.7
Si (mp-149) <1 1 0> <0 0 1> 0.091 211.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.091 211.7
Si (mp-149) <1 0 0> <0 0 1> 0.095 211.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.098 92.6
Mg (mp-153) <1 0 1> <1 0 1> 0.100 244.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.100 357.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.101 211.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.110 158.7
Au (mp-81) <1 1 0> <0 0 1> 0.120 198.4
AlN (mp-661) <0 0 1> <0 0 1> 0.131 158.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.135 92.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.142 330.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.142 264.6
CdS (mp-672) <1 1 0> <0 0 1> 0.144 343.9
GaN (mp-804) <1 0 1> <1 0 1> 0.155 244.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.171 92.6
InP (mp-20351) <1 1 0> <0 0 1> 0.174 198.4
C (mp-66) <1 1 0> <0 0 1> 0.176 357.2
BN (mp-984) <1 1 1> <0 0 1> 0.180 172.0
Ag (mp-124) <1 1 0> <0 0 1> 0.183 198.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.190 291.0
Ni (mp-23) <1 1 1> <0 0 1> 0.193 251.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.200 211.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.204 317.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.205 330.7
C (mp-48) <1 0 1> <0 0 1> 0.209 304.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.217 251.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.220 277.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.226 317.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.233 240.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
118 57 25 5 0 0
57 118 25 -5 -0 0
25 25 69 0 0 0
5 -5 0 14 0 -0
0 -0 0 0 14 5
0 0 0 -0 5 30
Compliance Tensor Sij (10-12Pa-1)
12.1 -5.7 -2.4 -6.7 0 0
-5.7 12.1 -2.4 6.7 0 0
-2.4 -2.4 16.3 0 0 0
-6.7 6.7 0 75 0 0
0 0 0 0 75 -13.5
0 0 0 0 -13.5 35.5
Shear Modulus GV
25 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
128
U Values
--
Pseudopotentials
VASP PAW: Y_sv Co
Final Energy/Atom
-6.9829 eV
Corrected Energy
-27.9317 eV
-27.9317 eV = -27.9317 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 168949
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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)