material

Zr6Al2Co
ID:

mp-12760
DOI:

10.17188/1189169

Tags: High pressure experimental phase Aluminium cobalt zirconium (2/1/6)

Material Details

Final Magnetic Moment
0.005 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
-0.345 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
6.00 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 ↑ ↓

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 164.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.006 219.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 219.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 219.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.019 164.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.028 185.6
C (mp-48) <0 0 1> <0 0 1> 0.039 164.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.041 132.6
BN (mp-984) <1 0 1> <0 0 1> 0.064 219.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.076 132.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.077 321.5
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.087 185.6
SiC (mp-7631) <1 1 1> <1 0 1> 0.101 243.7
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.101 275.5
CdS (mp-672) <1 0 0> <1 1 0> 0.110 229.6
SiC (mp-7631) <1 1 0> <1 0 1> 0.116 243.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.119 185.6
BN (mp-984) <0 0 1> <1 0 0> 0.124 212.1
Ni (mp-23) <1 1 1> <1 0 0> 0.144 344.7
Mg (mp-153) <0 0 1> <0 0 1> 0.145 164.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.147 229.6
GaN (mp-804) <1 1 0> <1 0 0> 0.150 265.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.153 229.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.155 291.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.155 132.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.166 265.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.166 79.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.167 265.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.171 53.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.179 291.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.182 265.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.183 185.6
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.184 132.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.192 185.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.194 344.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.196 185.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.199 219.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.199 132.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.201 132.6
Ni (mp-23) <1 0 0> <1 0 0> 0.211 185.6
Te2W (mp-22693) <0 1 0> <1 1 1> 0.216 214.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.218 183.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.224 318.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.225 91.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.226 344.7
Mg (mp-153) <1 1 0> <1 0 0> 0.240 265.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.244 212.1
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.250 229.6
AlN (mp-661) <1 1 1> <1 0 0> 0.253 344.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.259 229.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
179 76 69 0 0 0
76 179 69 0 0 0
69 69 174 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.3 -2 0 0 0
-2.3 7.4 -2 0 0 0
-2 -2 7.4 0 0 0
0 0 0 20.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 19.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.04285 -0.04285 -0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.04285
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.06060 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
1747.52 0.00 0.00
0.00 1747.52 0.00
0.00 0.00 1068.94
Dielectric Tensor εij (total)
1885.12 0.00 0.00
0.00 1885.12 0.00
0.00 0.00 1091.38
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
480.77
Polycrystalline dielectric constant εpoly
(total)
480.77
Refractive Index n
21.93
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr6Ga2Co (mp-22167) 0.1560 0.000 3
Zr6Al2Fe (mp-11038) 0.0670 0.003 3
Zr6Al2Ni (mp-13092) 0.1132 0.016 3
Zr6Ga2Fe (mp-1080526) 0.2687 0.006 3
Hf6Ga2Fe (mp-1087487) 0.2252 0.000 3
Lu8Te (mp-11584) 0.7004 0.000 2
Pu3Co (mp-510140) 0.7391 0.167 2
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: Al Co Zr_sv
Final Energy/Atom
-7.6663 eV
Corrected Energy
-68.9963 eV
-68.9963 eV = -68.9963 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150575
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium cobalt zirconium (2/1/6)

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)