material

YCo

ID:

mp-8053

DOI:

10.17188/1307912


Tags: Yttrium cobalt (1/1)

Material Details

Final Magnetic Moment
0.420 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
-0.191 eV

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

Energy Above Hull / Atom
0.003 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
6.04 g/cm3

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

Decomposes To
YCo
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
Cu (mp-30) <1 0 0> <0 0 1> 0.011 209.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.011 209.2
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.013 158.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.017 83.7
GaP (mp-2490) <1 1 1> <0 1 0> 0.017 158.1
AlN (mp-661) <0 0 1> <0 1 0> 0.029 126.5
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.029 253.0
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.031 126.5
Si (mp-149) <1 1 0> <0 1 0> 0.032 126.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.035 173.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.036 279.6
Ge (mp-32) <1 0 0> <0 0 1> 0.040 167.4
CdS (mp-672) <1 0 1> <0 0 1> 0.041 292.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.042 85.9
WS2 (mp-224) <1 1 1> <0 1 1> 0.042 313.1
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.047 94.9
CsI (mp-614603) <1 1 1> <1 1 0> 0.048 214.8
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.050 214.8
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.050 128.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.053 47.4
Ag (mp-124) <1 1 1> <1 0 0> 0.056 119.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.057 57.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.062 171.8
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.066 205.6
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.067 268.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.070 158.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.070 173.5
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.070 126.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.070 199.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.082 167.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.083 125.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.084 125.5
Au (mp-81) <1 1 1> <1 0 0> 0.084 119.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.085 223.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.085 125.5
TiO2 (mp-390) <1 1 0> <0 1 0> 0.093 158.1
GaP (mp-2490) <1 0 0> <1 1 0> 0.093 300.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.099 253.0
C (mp-48) <1 0 0> <0 1 0> 0.101 94.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.102 167.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.107 209.2
Mg (mp-153) <1 0 0> <0 0 1> 0.108 83.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.110 214.8
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.112 221.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.118 167.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.118 231.4
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.118 253.0
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.119 142.3
C (mp-48) <1 0 1> <0 1 0> 0.119 221.4
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.120 316.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 61 44 0 0 0
61 93 56 0 0 0
44 56 121 0 0 0
0 0 0 38 0 0
0 0 0 0 29 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
18.6 -11.2 -1.6 0 0 0
-11.2 21.6 -5.9 0 0 0
-1.6 -5.9 11.7 0 0 0
0 0 0 26 0 0
0 0 0 0 34.4 0
0 0 0 0 0 24.5
Shear Modulus GV
31 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: Co Y_sv
Final Energy/Atom
-6.9801 eV
Corrected Energy
-27.9204 eV
-27.9204 eV = -27.9204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20954

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)