material

ZrAl2

ID:

mp-2772

DOI:

10.17188/1201913


Tags: Zirconium aluminium (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
-0.538 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
4.52 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
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]
CdS (mp-672) <0 0 1> <0 0 1> 0.000 291.1
BN (mp-984) <0 0 1> <0 0 1> 0.004 169.8
GaN (mp-804) <0 0 1> <0 0 1> 0.004 169.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 291.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 232.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.011 232.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.012 139.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.021 325.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.023 232.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.031 279.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.040 291.1
Ni (mp-23) <1 0 0> <1 0 0> 0.061 186.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.062 169.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.062 169.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.068 315.4
Mg (mp-153) <1 1 0> <0 0 1> 0.086 145.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.099 232.7
Cu (mp-30) <1 1 1> <0 0 1> 0.104 291.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.107 169.8
C (mp-66) <1 1 1> <0 0 1> 0.110 291.1
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.127 161.2
Mg (mp-153) <1 0 0> <1 0 0> 0.131 186.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.131 291.1
GaN (mp-804) <1 0 0> <1 0 0> 0.134 186.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.136 241.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.147 169.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.148 169.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.154 232.7
BN (mp-984) <1 0 1> <0 0 1> 0.154 218.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.168 161.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.175 139.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.178 232.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.181 161.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.191 232.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.197 48.5
Ge (mp-32) <1 1 1> <0 0 1> 0.204 169.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.207 232.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.207 241.8
C (mp-66) <1 1 0> <1 1 0> 0.211 161.2
Ag (mp-124) <1 1 1> <1 0 1> 0.213 209.9
SiC (mp-7631) <1 1 0> <0 0 1> 0.226 242.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.226 339.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.231 97.0
Au (mp-81) <1 1 1> <1 0 1> 0.237 209.9
Mg (mp-153) <0 0 1> <0 0 1> 0.254 169.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.257 232.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.270 279.2
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.277 241.8
GaN (mp-804) <1 1 0> <0 0 1> 0.280 145.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.283 218.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 47 60 0 -0 0
47 238 60 0 -0 0
60 60 213 0 0 0
0 0 0 84 0 -0
-0 -0 0 0 84 0
0 0 0 -0 0 95
Compliance Tensor Sij (10-12Pa-1)
4.6 -0.6 -1.1 0 0 0
-0.6 4.6 -1.1 0 0 0
-1.1 -1.1 5.3 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 10.5
Shear Modulus GV
88 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al Zr_sv
Final Energy/Atom
-5.8864 eV
Corrected Energy
-70.6370 eV
-70.6370 eV = -70.6370 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 55594
  • 150527

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)