material

YCo5

ID:

mp-2827

DOI:

10.17188/1202401


Tags: Cobalt yttrium (5/1) Yttrium cobalt (1/5)

Material Details

Final Magnetic Moment
7.072 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
-0.097 eV

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

Energy Above Hull / Atom
0.022 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
7.67 g/cm3

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

Decomposes To
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 ↑ ↓

  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 273.8
C (mp-48) <0 0 1> <0 0 1> 0.001 21.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 84.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.003 311.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.008 272.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.009 155.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.015 269.4
Ni (mp-23) <1 0 0> <1 0 1> 0.023 86.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.024 200.6
Al (mp-134) <1 1 1> <0 0 1> 0.026 84.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.027 200.6
Mg (mp-153) <1 1 1> <0 0 1> 0.030 210.6
GaN (mp-804) <0 0 1> <0 0 1> 0.038 63.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.038 311.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.043 278.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.046 315.3
C (mp-48) <1 1 0> <1 1 1> 0.052 198.6
AlN (mp-661) <0 0 1> <1 1 1> 0.052 119.2
AlN (mp-661) <1 0 1> <1 0 1> 0.052 143.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.054 303.1
Ge (mp-32) <1 0 0> <1 0 1> 0.056 200.6
Au (mp-81) <1 1 1> <0 0 1> 0.060 273.8
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.067 258.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.082 272.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.095 258.0
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.096 136.1
ZnO (mp-2133) <1 0 1> <1 0 1> 0.096 258.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.097 235.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.097 155.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.098 286.6
Ni (mp-23) <1 1 1> <0 0 1> 0.099 21.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.099 63.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.107 291.6
C (mp-48) <1 0 0> <1 1 0> 0.108 134.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.113 200.6
InP (mp-20351) <1 1 0> <1 1 0> 0.113 101.0
LiF (mp-1138) <1 1 0> <1 0 1> 0.114 143.3
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.117 286.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.117 143.3
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.120 136.1
C (mp-48) <1 1 1> <1 0 0> 0.129 233.3
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.131 258.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.133 291.6
KCl (mp-23193) <1 0 0> <1 0 1> 0.136 286.6
Ag (mp-124) <1 1 1> <0 0 1> 0.142 273.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.150 315.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.154 168.5
GaN (mp-804) <1 0 0> <1 0 0> 0.163 136.1
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.165 143.3
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.166 269.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 121 113 0 0 0
121 194 113 0 0 0
113 113 262 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
9.1 -4.5 -2 0 0 0
-4.5 9.1 -2 0 0 0
-2 -2 5.5 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 27.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
149 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.36

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
-7.0998 eV
Corrected Energy
-42.5986 eV
-42.5986 eV = -42.5986 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625634
  • 625579
  • 659057
  • 625630
  • 625577
  • 106506
  • 102731
  • 102732
  • 659669
  • 625616
  • 625642
  • 625587
  • 107253
  • 625623
  • 625591
  • 600442
  • 164399
  • 625597
  • 625603
  • 656885

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)