material

Zr2Al

ID:

mp-2557

DOI:

10.17188/1200766


Tags: Aluminium zirconium (1/2) Aluminium zirconium (3/1) Aluminum zirconium (1/2)

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
-0.357 eV

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

Energy Above Hull / Atom
0.016 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
5.60 g/cm3

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

Decomposes To
Zr4Al3 + Zr3Al
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 62.7
Cu (mp-30) <1 1 1> <0 0 1> 0.000 271.7
Au (mp-81) <1 1 1> <0 0 1> 0.003 271.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.018 62.7
Si (mp-149) <1 0 0> <1 0 1> 0.024 179.5
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.025 218.9
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.025 179.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.031 164.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.036 271.7
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.040 107.7
Ag (mp-124) <1 1 1> <0 0 1> 0.042 271.7
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.060 273.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 83.6
GaN (mp-804) <1 1 0> <1 0 1> 0.066 323.2
C (mp-48) <0 0 1> <0 0 1> 0.067 20.9
LaF3 (mp-905) <1 0 0> <1 0 1> 0.070 107.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.073 321.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.076 271.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.081 83.6
C (mp-48) <1 1 1> <1 0 0> 0.089 204.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.093 233.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.098 229.9
CdS (mp-672) <1 1 0> <1 0 0> 0.102 350.3
InP (mp-20351) <1 1 0> <1 1 0> 0.103 50.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.111 271.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.114 350.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.116 50.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.117 71.8
GaSe (mp-1943) <1 0 0> <1 1 1> 0.133 273.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.136 146.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.145 151.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.154 151.7
GaN (mp-804) <1 0 0> <1 0 0> 0.157 204.4
Al (mp-134) <1 1 1> <0 0 1> 0.162 83.6
GaP (mp-2490) <1 0 0> <1 0 1> 0.163 179.5
Mg (mp-153) <1 1 1> <0 0 1> 0.165 209.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.165 271.7
CdS (mp-672) <1 0 0> <0 0 1> 0.170 229.9
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.190 218.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.198 87.6
AlN (mp-661) <1 1 1> <1 1 0> 0.202 202.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.208 50.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 1> 0.209 107.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.213 62.7
Al (mp-134) <1 0 0> <1 0 1> 0.214 215.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.214 62.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.215 271.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.219 107.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.230 292.0
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.236 252.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 88 54 0 0 0
88 176 54 0 0 0
54 54 186 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.9 -3.6 -1.3 0 0 0
-3.6 7.9 -1.3 0 0 0
-1.3 -1.3 6.1 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 22.8
Shear Modulus GV
54 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-7.3061 eV
Corrected Energy
-43.8366 eV
-43.8366 eV = -43.8366 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609733
  • 609702
  • 609738
  • 58228
  • 609720
  • 609694

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)