material

ZrAlCo2

ID:

mp-3909

DOI:

10.17188/1207609


Tags: Aluminium cobalt zirconium (1/2/1)

Material Details

Final Magnetic Moment
1.010 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
-0.510 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
6.97 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 295.9
Ni (mp-23) <1 1 0> <1 1 0> 0.003 52.3
Ni (mp-23) <1 1 1> <1 1 1> 0.003 64.1
C (mp-66) <1 0 0> <1 0 0> 0.003 332.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 256.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.007 295.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.010 256.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.015 192.2
Ag (mp-124) <1 0 0> <1 0 0> 0.025 295.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.025 295.9
AlN (mp-661) <0 0 1> <1 0 0> 0.043 295.9
Al (mp-134) <1 0 0> <1 0 0> 0.048 148.0
Al (mp-134) <1 1 0> <1 1 0> 0.049 209.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.067 156.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.081 256.3
Ge (mp-32) <1 0 0> <1 0 0> 0.082 295.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.082 256.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.084 148.0
Si (mp-149) <1 0 0> <1 0 0> 0.091 148.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.111 148.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.113 209.2
GaN (mp-804) <1 0 0> <1 0 0> 0.122 185.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.128 295.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.133 320.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.134 156.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.137 221.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.139 256.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.141 209.2
Ni (mp-23) <1 0 0> <1 1 0> 0.152 261.6
BN (mp-984) <0 0 1> <1 1 0> 0.162 261.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.164 148.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.167 209.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.168 256.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.169 256.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.176 295.9
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.200 74.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.203 104.6
Mg (mp-153) <1 1 0> <1 1 0> 0.211 313.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.227 258.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.231 209.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.238 332.9
Mg (mp-153) <1 0 0> <1 0 0> 0.239 185.0
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.242 256.3
Cu (mp-30) <1 0 0> <1 0 0> 0.258 332.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.259 185.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.267 221.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.282 258.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.331 185.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.335 185.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.337 37.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 114 114 0 0 0
114 254 114 0 0 0
114 114 254 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.7 -1.7 0 0 0
-1.7 5.5 -1.7 0 0 0
-1.7 -1.7 5.5 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
79 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Co Zr_sv
Final Energy/Atom
-7.1388 eV
Corrected Energy
-28.5552 eV
-28.5552 eV = -28.5552 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57648
  • 606737
  • 606738
  • 606733

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)