material

YCo3

ID:

mp-2588

DOI:

10.17188/1201066


Tags: Yttrium cobalt (1/3) Cobalt yttrium hydride (3/1/4) Yttrium cobalt hydride (1/3/1.9) - beta2 Yttrium cobalt (1/3) - alpha Cobalt yttrium hydride (3/1/3) Cobalt yttrium hydride (3/1/2) Yttrium cobalt hydride (1/3/4.5) - gamma Yttrium cobalt hydride (1/3/1.24) - beta1 Copper yttrium hydride (3/1/4) Cobalt yttrium (3/1) Cobalt yttrium hydride (3/1/1)

Material Details

Final Magnetic Moment
10.748 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
-0.157 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
7.54 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

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.006 86.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.006 259.2
C (mp-48) <0 0 1> <0 0 1> 0.009 194.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 280.8
AlN (mp-661) <1 0 0> <0 0 1> 0.016 172.8
AlN (mp-661) <1 1 0> <1 0 0> 0.021 243.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.025 280.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.032 367.2
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.032 247.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.041 194.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.047 259.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.054 259.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.056 280.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.058 302.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.063 280.8
Al (mp-134) <1 1 0> <0 0 1> 0.066 345.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.069 345.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.070 280.8
Al (mp-134) <1 0 0> <0 0 1> 0.072 345.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.080 21.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.085 108.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.087 194.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.088 280.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.098 86.4
C (mp-48) <1 0 0> <0 0 1> 0.102 194.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.102 151.2
Ni (mp-23) <1 1 0> <0 0 1> 0.104 86.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.108 280.8
GaN (mp-804) <1 1 1> <0 0 1> 0.110 216.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.110 64.8
BN (mp-984) <0 0 1> <0 0 1> 0.115 21.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.128 194.4
Ni (mp-23) <1 1 1> <0 0 1> 0.131 21.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.135 345.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.135 259.2
AlN (mp-661) <0 0 1> <0 0 1> 0.144 259.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.144 345.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.151 345.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.158 324.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.189 151.2
Ni (mp-23) <1 0 0> <0 0 1> 0.191 237.6
BN (mp-984) <1 0 1> <0 0 1> 0.200 237.6
C (mp-66) <1 1 0> <0 0 1> 0.204 302.4
Mg (mp-153) <1 0 1> <0 0 1> 0.214 280.8
C (mp-48) <1 0 1> <0 0 1> 0.214 237.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.225 194.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.226 108.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.228 194.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.233 194.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.247 194.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 134 114 1 0 0
134 202 114 -1 0 0
114 114 245 0 0 0
1 -1 0 38 0 0
0 0 0 0 38 1
0 0 0 0 1 34
Compliance Tensor Sij (10-12Pa-1)
9.6 -5.3 -2 -0.5 0 0
-5.3 9.6 -2 0.5 0 0
-2 -2 6 0 0 0
-0.5 0.5 0 26.1 0 0
0 0 0 0 26.1 -1
0 0 0 0 -1 29.7
Shear Modulus GV
41 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Y_sv
Final Energy/Atom
-7.1069 eV
Corrected Energy
-85.2826 eV
-85.2826 eV = -85.2826 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623744
  • 623746
  • 623752
  • 623755
  • 159890
  • 159891
  • 159892
  • 159893
  • 159894
  • 625564
  • 152862
  • 602913
  • 625572
  • 602920
  • 625580
  • 625590
  • 625600
  • 625605
  • 102729
  • 656079
  • 625625
  • 603098
  • 625615
  • 656092
  • 625636
  • 604264
  • 623743

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)