material

ZrCo

ID:

mp-2283

DOI:

10.17188/1199008


Tags: Zirconium cobalt (1/1) High pressure experimental phase Cobalt zirconium (1/1)

Material Details

Final Magnetic Moment
0.615 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
-0.286 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
7.66 g/cm3

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

Decomposes To
Stable
Band Gap
0.013 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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%)

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 81.5
GaAs (mp-2534) <1 1 1> <1 1 1> 0.003 229.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.003 132.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.003 70.6
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.004 273.9
Ge (mp-32) <1 1 1> <1 1 1> 0.005 229.5
Ge (mp-32) <1 0 0> <1 0 0> 0.005 132.5
C (mp-66) <1 0 0> <1 0 0> 0.006 51.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.007 70.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 57.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.007 40.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.010 70.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.010 152.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 81.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.015 229.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 132.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.018 53.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.018 43.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.022 193.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.026 214.0
BN (mp-984) <0 0 1> <1 1 1> 0.030 70.6
GaN (mp-804) <0 0 1> <1 0 0> 0.042 71.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.044 132.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.047 91.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.048 158.9
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.049 230.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.050 230.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.051 123.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.051 245.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.052 123.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.052 53.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.053 43.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.055 158.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.056 152.9
C (mp-48) <1 1 0> <1 0 0> 0.059 336.4
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.060 288.3
GaN (mp-804) <1 1 1> <1 1 0> 0.064 302.7
Te2W (mp-22693) <0 1 0> <1 1 0> 0.070 216.2
ZnO (mp-2133) <1 1 0> <1 1 1> 0.072 211.8
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.073 214.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.073 216.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.074 86.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.079 275.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.091 129.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.096 201.8
AlN (mp-661) <1 1 1> <1 1 1> 0.099 229.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.105 123.6
CdS (mp-672) <0 0 1> <1 1 0> 0.107 230.6
Ni (mp-23) <1 1 0> <1 1 0> 0.109 158.6
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.109 302.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 98 98 0 0 0
98 196 98 0 0 0
98 98 196 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.6 -2.6 0 0 0
-2.6 7.7 -2.6 0 0 0
-2.6 -2.6 7.7 0 0 0
0 0 0 24.2 0 0
0 0 0 0 24.2 0
0 0 0 0 0 24.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Co Zr_sv
Final Energy/Atom
-8.1108 eV
Corrected Energy
-16.2215 eV
-16.2215 eV = -16.2215 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625704
  • 189944
  • 625667
  • 625675
  • 102737
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt zirconium (1/1)

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)