material

Zr2Al

ID:

mp-12773

DOI:

10.17188/1189180


Tags: Zirconium aluminium (2/1)

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
-0.318 eV

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

Energy Above Hull / Atom
0.055 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
5.49 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 235.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 188.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.004 52.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.009 281.4
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.014 208.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.019 147.7
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.051 208.9
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.051 281.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.054 295.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.057 110.8
Cu (mp-30) <1 0 0> <1 1 1> 0.063 211.1
AlN (mp-661) <0 0 1> <1 0 0> 0.075 184.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.078 313.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.080 332.4
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.080 211.1
LaF3 (mp-905) <1 0 1> <1 1 0> 0.082 208.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.087 221.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.102 184.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.111 211.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.111 211.1
CdS (mp-672) <1 0 1> <1 0 0> 0.111 295.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.112 184.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.116 258.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.124 188.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.127 281.4
GaTe (mp-542812) <1 0 0> <1 0 0> 0.134 221.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.135 119.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.136 313.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.142 110.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.146 188.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.151 156.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.152 313.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.155 295.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.172 261.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.177 52.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.178 147.7
CdS (mp-672) <1 1 0> <1 0 0> 0.178 147.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.181 208.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.186 156.7
Si (mp-149) <1 0 0> <1 0 0> 0.186 147.7
Si (mp-149) <1 1 0> <1 1 0> 0.190 208.9
ZnO (mp-2133) <1 0 0> <1 1 0> 0.196 52.2
Cu (mp-30) <1 1 1> <1 0 1> 0.199 179.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.200 104.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.210 221.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.210 94.3
C (mp-66) <1 1 1> <1 0 1> 0.224 179.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.226 110.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.239 211.1
CdS (mp-672) <1 1 1> <1 1 1> 0.244 211.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 85 85 0 0 0
85 132 81 0 0 -0
85 81 132 0 0 -0
0 0 0 53 -0 0
0 0 0 -0 61 0
0 -0 -0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
14.8 -5.9 -5.9 0 0 0
-5.9 14.6 -5.1 0 0 0
-5.9 -5.1 14.6 0 0 0
0 0 0 19 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
45 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.97
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-7.2668 eV
Corrected Energy
-43.6011 eV
-43.6011 eV = -43.6011 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 150774

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)