material

ZrAl

ID:

mp-11233

DOI:

10.17188/1187657


Tags: Aluminum zirconium (1/1) Aluminium zirconium (1/1)

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
-0.470 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.013 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
4.96 g/cm3

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

Decomposes To
Zr2Al3 + Zr4Al3
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.006 141.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.006 179.4
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.007 59.8
Si (mp-149) <1 0 0> <1 0 1> 0.007 59.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.016 257.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.032 118.5
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.033 202.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.040 110.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.042 187.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.043 257.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.053 187.8
CaF2 (mp-2741) <1 1 1> <0 1 1> 0.055 158.0
Cu (mp-30) <1 1 1> <0 1 1> 0.059 158.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.061 257.3
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.065 101.1
C (mp-66) <1 1 0> <0 1 1> 0.066 197.5
GaP (mp-2490) <1 1 1> <0 1 1> 0.067 158.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.090 187.8
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.093 197.3
CdS (mp-672) <1 1 1> <0 1 0> 0.122 260.0
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.125 231.1
BN (mp-984) <0 0 1> <0 1 0> 0.126 43.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.127 110.3
GaAs (mp-2534) <1 1 0> <0 1 1> 0.138 237.0
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.139 130.0
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.143 231.1
Ag (mp-124) <1 1 1> <0 1 1> 0.146 118.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.147 260.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.151 183.8
Si (mp-149) <1 1 0> <0 0 1> 0.155 257.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.156 220.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.156 220.5
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.157 158.0
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.161 144.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.164 257.3
BaF2 (mp-1029) <1 1 1> <0 1 1> 0.165 276.4
InSb (mp-20012) <1 1 0> <0 1 1> 0.177 315.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.178 72.2
Mg (mp-153) <1 1 1> <1 0 1> 0.178 59.8
GaP (mp-2490) <1 0 0> <1 0 1> 0.190 59.8
AlN (mp-661) <1 1 0> <0 0 1> 0.190 110.3
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.194 288.9
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.194 237.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.197 184.5
GaN (mp-804) <1 0 0> <0 1 0> 0.203 288.9
CdTe (mp-406) <1 1 0> <0 1 1> 0.206 315.9
AlN (mp-661) <0 0 1> <1 1 1> 0.208 184.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.212 345.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.215 141.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.215 141.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 50 90 0 0 0
50 222 64 0 0 0
90 64 152 0 0 0
0 0 0 56 0 0
0 0 0 0 116 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
7 -0.4 -4 0 0 0
-0.4 5.1 -1.9 0 0 0
-4 -1.9 9.7 0 0 0
0 0 0 17.7 0 0
0 0 0 0 8.6 0
0 0 0 0 0 15.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
108 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
120
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-6.6184 eV
Corrected Energy
-26.4737 eV
-26.4737 eV = -26.4737 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58227
  • 603533

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)