material

Zr3Al

ID:

mp-1471

DOI:

10.17188/1190845


Tags: Aluminum zirconium (1/3) Zirconium aluminium (3/1) Aluminium zirconium (1/3)

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
-0.299 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
5.91 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
Pm3m [221]
Hall
-P 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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 173.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.006 38.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.007 54.4
CdS (mp-672) <1 1 0> <1 1 0> 0.007 299.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 19.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 27.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.009 33.3
C (mp-66) <1 1 0> <1 1 0> 0.013 54.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.014 173.2
SiC (mp-7631) <1 0 1> <1 1 0> 0.014 190.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.015 244.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.017 33.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.018 38.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.019 54.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 33.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.023 250.2
InP (mp-20351) <1 1 0> <1 1 0> 0.026 299.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.028 38.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.031 54.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.034 154.0
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.038 200.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.039 38.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.041 38.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.042 54.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.044 54.4
BN (mp-984) <1 1 0> <1 0 0> 0.046 134.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.054 190.5
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.058 154.0
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.062 272.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.063 81.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.075 244.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.080 327.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.083 96.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.092 57.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.099 217.7
GaTe (mp-542812) <1 0 0> <1 1 1> 0.102 133.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.104 154.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.105 166.7
Ag (mp-124) <1 0 0> <1 0 0> 0.106 154.0
AlN (mp-661) <1 0 1> <1 0 0> 0.111 211.7
Ag (mp-124) <1 1 0> <1 1 0> 0.114 217.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.115 250.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.118 190.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.120 272.2
GaN (mp-804) <1 1 1> <1 0 0> 0.134 154.0
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.136 108.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.137 33.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.138 250.2
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.142 233.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.144 190.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 77 77 0 0 0
77 149 77 0 0 0
77 77 149 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
10.3 -3.5 -3.5 0 0 0
-3.5 10.3 -3.5 0 0 0
-3.5 -3.5 10.3 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 13.7
Shear Modulus GV
58 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-7.6480 eV
Corrected Energy
-30.5919 eV
-30.5919 eV = -30.5919 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 106258
  • 150660
  • 609701
  • 58230

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)