material

Zr6Ga2Co

ID:

mp-22167

DOI:

10.17188/1197393


Tags: Cobalt gallium zirconium (1/2/6)

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
-0.409 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
6.87 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 161.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.016 185.0
Ni (mp-23) <1 0 0> <1 0 0> 0.017 185.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.019 132.1
C (mp-48) <0 0 1> <1 0 1> 0.026 179.7
GaN (mp-804) <1 1 0> <1 0 0> 0.027 264.3
CdS (mp-672) <1 0 0> <1 1 0> 0.030 228.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.035 228.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.036 185.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.049 161.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.058 264.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.060 237.8
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.067 320.4
AlN (mp-661) <1 1 1> <1 0 0> 0.067 343.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.086 132.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.092 185.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.095 237.8
Ni (mp-23) <1 1 1> <1 0 0> 0.102 343.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.108 215.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.109 185.0
Ge (mp-32) <1 1 0> <1 0 0> 0.128 237.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.137 290.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.146 228.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.146 91.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.150 185.0
Cu (mp-30) <1 0 0> <1 1 1> 0.150 211.8
Au (mp-81) <1 1 1> <1 1 1> 0.152 211.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.181 282.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.181 161.3
Ag (mp-124) <1 1 1> <1 1 1> 0.202 211.8
Mg (mp-153) <1 1 0> <1 0 0> 0.204 264.3
AlN (mp-661) <1 0 1> <1 1 0> 0.220 228.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.220 320.4
Cu (mp-30) <1 1 1> <0 0 1> 0.224 161.3
GaAs (mp-2534) <1 1 0> <1 0 0> 0.229 237.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.231 185.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.242 185.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.242 161.3
Cu (mp-30) <1 1 0> <1 0 0> 0.246 185.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.248 343.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.251 158.6
Ge (mp-32) <1 0 0> <1 0 0> 0.254 370.0
WS2 (mp-224) <0 0 1> <1 0 1> 0.254 239.6
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.255 239.6
C (mp-48) <1 1 1> <1 0 1> 0.258 239.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.261 274.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.279 343.6
PbS (mp-21276) <1 0 0> <1 1 0> 0.282 183.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.283 317.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.296 274.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 76 76 0 0 0
76 179 76 0 0 0
76 76 172 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.2 -2.3 0 0 0
-2.2 7.5 -2.3 0 0 0
-2.3 -2.3 7.9 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 19.5
Shear Modulus GV
50 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Co Ga_d Zr_sv
Final Energy/Atom
-7.5717 eV
Corrected Energy
-68.1449 eV
-68.1449 eV = -68.1449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20876

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)