material

Zr2Co

ID:

mp-628

DOI:

10.17188/1278899


Tags: Cobalt zirconium (1/2)

Material Details

Final Magnetic Moment
-0.000 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
-0.251 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
7.20 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
WS2 (mp-224) <1 1 1> <1 0 0> 0.000 315.7
Mg (mp-153) <0 0 1> <1 0 0> 0.006 35.1
InP (mp-20351) <1 1 1> <1 0 0> 0.006 245.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.007 140.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.008 140.3
Te2W (mp-22693) <1 0 1> <0 0 1> 0.016 201.5
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.019 322.3
Mg (mp-153) <1 0 0> <0 0 1> 0.021 201.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.022 161.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.025 175.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.026 35.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.026 35.1
WS2 (mp-224) <1 1 0> <1 0 0> 0.028 315.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.034 80.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.034 322.3
GaN (mp-804) <1 0 0> <0 0 1> 0.035 201.5
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.040 127.8
Ni (mp-23) <1 0 0> <0 0 1> 0.047 161.2
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.051 255.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.052 213.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.053 175.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.056 140.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.058 248.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.058 80.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.066 280.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.066 105.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.072 280.6
InP (mp-20351) <1 0 0> <0 0 1> 0.075 322.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.077 175.4
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.086 160.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.088 248.1
C (mp-48) <1 1 0> <1 0 1> 0.091 267.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.093 175.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.094 267.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.099 282.0
LaF3 (mp-905) <1 1 0> <1 0 0> 0.101 280.6
LiF (mp-1138) <1 1 1> <1 0 1> 0.102 320.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.110 175.4
C (mp-48) <1 1 1> <1 0 1> 0.113 267.1
Mg (mp-153) <1 1 1> <1 0 0> 0.117 210.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.121 161.2
Al (mp-134) <1 0 0> <0 0 1> 0.130 80.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.141 201.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.145 175.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.146 319.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.150 280.6
C (mp-66) <1 1 0> <1 1 0> 0.154 198.4
AlN (mp-661) <0 0 1> <0 0 1> 0.157 201.5
Cu (mp-30) <1 0 0> <1 1 0> 0.158 198.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.158 140.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 76 76 0 0 0
76 158 144 0 0 0
76 144 158 0 0 0
0 0 0 26 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.2 -3.3 -3.3 0 0 0
-3.3 39.6 -34.6 0 0 0
-3.3 -34.6 39.6 0 0 0
0 0 0 38.5 0 0
0 0 0 0 45.2 0
0 0 0 0 0 45.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
2.17
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Zr_sv
Final Energy/Atom
-8.3204 eV
Corrected Energy
-49.9226 eV
-49.9226 eV = -49.9226 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 625665
  • 102740

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)